Precise electronic transition and ionization energies

生化分子質譜與光譜學實驗室
Laboratory for Mass Spectrometric and Spectroscopic Studies of Biomolecules

Chemical properties of molecules studied in our research group
Homepage: http://www.iams.sinica.edu.tw/lab/wbtzeng/indexa.html [English]
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Index: C5, C6, C7, C8, C9
C7(2rings), C8(2rings), C9(2rings)
Precise S₁0⁰and IE values determined by our research group using R2PI and MATI spectroscopy

Molecule

mol. wt.

m.p./ ºC

b.p./ ºC
Remarks
Reference ^a

C5

C5H6N2
2-C₅H₅NNH₂ (2-aminopyridine) 94.11 58.1 210.6
CPL, 353, 55 (2002)

C5H6N2
3-C₅H₅NNH₂ (3-aminopyridine) 94.11 64 250-252
CP, 280, 191 (2002)

C6 112.10

C6H5OF
1,4-FC₆H₄OH
(p-fluorophenol) 172.04 46-48 185-187
CPL, 390, 65 (2004)

C6H6BrN
1,4-⁷⁹BrC₆H₄NH₂,
(⁷⁹Br p-bromoaniline)
174.04 66-66.5 230-250 　
CPL, 356, 267 (2002)

1,4-⁸¹BrC₆H₄NH₂,
(⁸¹Br p-bromoaniline)
127.57 66-66.5 230-250 　
CPL, 356, 267 (2002)

C6H6ClN
1,4-³⁵ClC₆H₄NH₂
(³⁵Cl p-chloroaniline)
129.57 72.5 232 　
JCP, 113, 4109 (2000)

1,4-³⁷ClC₆H₄NH₂
(³⁷Cl p-chloroaniline)
111.12 72.5 232 　
JCP, 113, 4109 (2000)

C6H6FN
1,2-FC₆H₄NH₂
(o-fluoroaniline)
111.12 -29 182-183 　
JCSFT, 93, 298 (1997),
PCCP, 2, 3759 (2000)

C6H6FN
1,3-FC₆H₄NH₂
(m-fluoroaniline)
111.12 -2 186 　
JCSFT, 93, 2981 (1997),
AS, 55, 120 (2001)

C6H6FN
1,4-FC₆H₄NH₂
(p-fluoroaniline)
112.12 -1-2 186-189 　
JCSFT, 93, 198 (1997),
AJS, 1, 45 (1997),
JPCA, 103, 8612 (1999),
JCP, 115, 743 (2001)

1,4-FC₆H₄NHD (p-fluoroaniline-d1)
113.12 -1-2 186-189 　
AJS, 3, 115 (1999),
JCP, 115, 743 (2001)

1,4-FC₆H₄ND₂ (p-fluoroaniline-d2)
110.11 -1-2 186-189 　
AJS, 3, 115 (1999),
JCP, 115, 743 (2001)

C6H6O2
c-1,4-C₆H₄(OH)₂
(cis-hydroquinone)
110.11 170-171 285-287 Its solution becomes brown in the air due to oxidation, the oxidation is very rapid in presence of alkali. keep well closed and protected from light
SA, 53A, 2595 (1997)
JPCA, 105, 11455 (2001)

t-1,4-C₆H₄(OH)₂
(trans-hydroquinone)
93.13 170-171 285-287 　
SA, 53A, 2595 (1997)
JPCA, 105, 11455 (2001)

C6H7N
C₆H₅NH₂ (aniline)
93.13 -6 184-186 darken on exposure to air & light. keep well closed and protected from light
AP, 52, 890 (1998),
JCP, 115, 743 (2001)

C₆H₅NHD (aniline-d1)
94.13 -6 184-186 　
AP, 52, 890 (1998),
JCP, 115, 743 (2001)

C₆H₅ND₂ (aniline-d2)
95.13 -6 184-186 　
AP, 52, 890 (1998),
JCP, 115, 743 (2001)

C₆D₅NH₂ (aniline-d5)
98.13 -6 184-186 　
AP, 52, 890 (1998),
JCP, 115, 743 (2001)

C₆D₅NHD (aniline-d6)
99.13 -6 184-186 　
AP, 52, 890 (1998),
JCP, 115, 743 (2001)

C₆D₅ND₂ (aniline-d7)
100.13 -6 184-186 　
AP, 52, 890 (1998),
JCP, 115, 743 (2001)

C6H7NO
c-1,3-(NH₂)C₆H₄OH
(cis-m-aminophenol) 109.13 123-126 164 at 11 mm Hg
CPL, 394, 182 (2004)

t-1,3-(NH₂)C₆H₄OH
(trans-m-aminophenol) 109.13 122-123 164
CPL, 394, 182 (2004)

C6H7NO
1,4-(NH₂)C₆H₄OH
(p-aminophenol) 109.13 189.6-190.2 284 deteriates under the influence of air and light
CP, 305, 285 (2004)

C7

C7H6N2
1,4-CNC₆H₄NH₂ (p-aminobenzonitrile)
118.14 83-85 288-290
CP, 261, 449 (2000)

C7H8O
C₆H₅OCH₃ (anisole) 108.13

-37 154-156
CPL, 407, 100 (2005)

C7H8O
1,4-CH₃C₆H₄OH
(p-methylphenol) 108.13

34.8 201.9
JCP, 120, 10513 (2004)

C7H8O2
1,4-OCH₃C₆H₄OH
(cis-p-methoxyphenol) 124.14
　
55-57 243-246 　
CPL, xxx, yyy (2005)

1,4-OCH₃C₆H₄OH
(trans-p-methoxyphenol) 124.14
　
55-57 243-246 　
CPL, xxx, yyy (2005)

C7H9N
1,2-CH₃C₆H₄NH₂, (o-methylaniline)
107.15
　
-16 200 　
SA, 53A, 2595 (1997),
JPCA, 106, 6462 (2002)

C7H9N
1,3-CH₃C₆H₄NH₂, (m-methylaniline)
107.15
　
-30 203-204 　
JPCA, 106, 6462 (2002)

C7H9N
1,4-CH₃C₆H₄NH₂, (p-methylaniline)
107.15 44-45 200 　
JMS, 446, 93 (1998),
JPCA, 106, 6462 (2002)

C7H9N
C₆H₅NH(CH₃), (N-methylaniline) 107.15 -57 194-196 becomes brown on exposure to air
JCP, 118, 4929 (2003)

C₆H₅ND(CH₃), (N-methylaniline-d1) 108.15 -57 194-196
CP, 295, 97 (2003)

C7H9NO
1,4-OCH₃C₆H₄NH₂
(p-methoxylaniline)
123.15 57.2 243 　
CPL, 370, 44 (2003)

C7 (2 rings) 　　　　
　

C7H6N2
C₇H₆N₂ (7-azaindole) 118.14 103-107 270 　
CPL, 380, 503 (2003)

C7H6N2
C₇H₆N₂ (2-azaindole or indazole) 118.13 146.5 267-270
sol in hot water, alcohol, ether. yellow needle
CPL, 411, 86 (2005)

C8 144

C8H6
C₆H₅CCH (phenylacetylene)
102.13 -45 145-146
SA, 52A, 1703 (1996)

C8H8
C₆H₅CHCH₂ (styrene)
104.15 -30.6 218 when heated to 200C it is converted into polymer, polystyrene
AP, 53, 731 (1999)

C8H10O
1,4-C₂H₅C₆H₄OH
(p-ethylphenol) 122.16 42-45 213
JCP, 120, 10513 (2004)

C8H10O2
t-1,4-C₆H₄(OCH₃)₂
trans-p-dimethoxybenzene
138.16 56-60 213 　
JMS, 448, 91 (1998)
JPCA, 105, 11455 (2001)

C8H10O2
c-1,4-C₆H₄(OCH₃)₂
cis-p-dimethoxybenzene
138.16 56-60 213 　
JMS, 448, 91 (1998)
JPCA, 105, 11455 (2001)

C8H11N
c-(CH₃)₂C₆H₃NH₂
2,6-dimethylaniline
121.18 10-11 213
JCSFT, 94, 2913 (1998)

2,6-(CH₃)₂C₆H₃NHD
2,6-dimethylaniline-d1
122.18 10-11 213
JCSFT, 94, 2913 (1998)

2,6-(CH₃)₂C₆H₃ND₂
2,6-dimethylaniline-d2
123.18 10-11 213
JCSFT, 94, 2913 (1998)

C8H11N
1,4-C₂H₅C₆H₄NH₂
(p-ethylaniline)
121.18
JMS, 482, 315 (1999)
CPL, 362, 19 (2002)

1,4-C₂H₅C₆H₄NHD
(p-ethylaniline-d1)
122.18
JMS, 482, 315 (1999)

1,4-C₂H₅C₆H₄ND₂
(p-ethylaniline-d2)
123.18
JMS, 482, 315 (1999)

C8H11N
C₆H₅NH(C₂H₅), (N-ethylaniline) 121.18 -64 204
JCP, 118, 4929 (2003)

C₆H₅ND(C₂H₅), (N-ethylaniline-d1)
122.18 -64 204
CP, 295, 97 (2003)

C8H11N
C₆H₅N(CH₃)₂, (N,N-dimethylaniline) 121.18 1.5-2.5 193-194 stable, incompatible with strong oxidizing agent, combustible
JCP, 118, 4929 (2003)

C8 (2 rings)

C8H9N
C₈H₉N, indoline 119.17 -21-221 220-221 stable under normal condition, light sensitive
JCP, 118, 10034 (2003)

C₈H₈ND, indoline-d1 120.17 -21-221 220-221
CPL, 371, 662 (2003)

C9

C9H12O
t-1,4-n-C₃H₇C₆H₄OH
(trans-p-n-propylphenol) 136.19 136.19 232
JCP, 122, xxx (2005)

C9H12O
ga-1,4-n-C₃H₇C₆H₄OH
(gaugeA-p-n-propylphenol) 136.19 136.19 232
JCP, 122, xxx (2005)

C9H12O
gb-1,4-n-C₃H₇C₆H₄OH
(gaugeB-p-n-propylphenol) 136.19 136.19 232
JCP, 122, xxx (2005)

C9 (2 rings)

C₉H₉N
C₉H₉N, 1-methylindole 113.17 113.17 236-239
CPL, 377, 620 (2003)

C₉H₉N
C₉H₉N, 3-methylindole 113.17 113.17 265
JCP, 120, 5057 (2004)

C₉H₉N
C₉H₉N, 5-methylindole 113.17 113.17
JCP, 120, 5057 (2004)

AS = Appl. Spectrosc.
AJS = Asian J. Spectrosc.
CP = Chem. Phys.
CPL = Chem. Phys. Lett.
JCP = J. Chem. Phys.
JCSFT = J. Chem. Soc., Faraday Trans.
JMS = J. Mol. Struct.
JPCA = J. Phys. Chem. A
PCCP = Phys. Chem. Chem. Phys.
SA = Spectrochim Acta A

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Molecule	mol. wt.	m.p./ ºC	b.p./ ºC	Remarks	Reference ^a
C5
C5H6N2 2-C₅H₅NNH₂ (2-aminopyridine)	94.11	58.1	210.6		CPL, 353, 55 (2002)
C5H6N2 3-C₅H₅NNH₂ (3-aminopyridine)	94.11	64	250-252		CP, 280, 191 (2002)
C6	112.10
C6H5OF 1,4-FC₆H₄OH (p-fluorophenol)	172.04	46-48	185-187		CPL, 390, 65 (2004)
C6H6BrN 1,4-⁷⁹BrC₆H₄NH₂, (⁷⁹Br p-bromoaniline)	174.04	66-66.5	230-250		CPL, 356, 267 (2002)
1,4-⁸¹BrC₆H₄NH₂, (⁸¹Br p-bromoaniline)	127.57	66-66.5	230-250		CPL, 356, 267 (2002)
C6H6ClN 1,4-³⁵ClC₆H₄NH₂ (³⁵Cl p-chloroaniline)	129.57	72.5	232		JCP, 113, 4109 (2000)
1,4-³⁷ClC₆H₄NH₂ (³⁷Cl p-chloroaniline)	111.12	72.5	232		JCP, 113, 4109 (2000)
C6H6FN 1,2-FC₆H₄NH₂ (o-fluoroaniline)	111.12	-29	182-183		JCSFT, 93, 298 (1997), PCCP, 2, 3759 (2000)
C6H6FN 1,3-FC₆H₄NH₂ (m-fluoroaniline)	111.12	-2	186		JCSFT, 93, 2981 (1997), AS, 55, 120 (2001)
C6H6FN 1,4-FC₆H₄NH₂ (p-fluoroaniline)	112.12	-1-2	186-189		JCSFT, 93, 198 (1997), AJS, 1, 45 (1997), JPCA, 103, 8612 (1999), JCP, 115, 743 (2001)
1,4-FC₆H₄NHD (p-fluoroaniline-d1)	113.12	-1-2	186-189		AJS, 3, 115 (1999), JCP, 115, 743 (2001)
1,4-FC₆H₄ND₂ (p-fluoroaniline-d2)	110.11	-1-2	186-189		AJS, 3, 115 (1999), JCP, 115, 743 (2001)
C6H6O2 c-1,4-C₆H₄(OH)₂ (cis-hydroquinone)	110.11	170-171	285-287	Its solution becomes brown in the air due to oxidation, the oxidation is very rapid in presence of alkali. keep well closed and protected from light	SA, 53A, 2595 (1997) JPCA, 105, 11455 (2001)
t-1,4-C₆H₄(OH)₂ (trans-hydroquinone)	93.13	170-171	285-287		SA, 53A, 2595 (1997) JPCA, 105, 11455 (2001)
C6H7N C₆H₅NH₂ (aniline)	93.13	-6	184-186	darken on exposure to air & light. keep well closed and protected from light	AP, 52, 890 (1998), JCP, 115, 743 (2001)
C₆H₅NHD (aniline-d1)	94.13	-6	184-186		AP, 52, 890 (1998), JCP, 115, 743 (2001)
C₆H₅ND₂ (aniline-d2)	95.13	-6	184-186		AP, 52, 890 (1998), JCP, 115, 743 (2001)
C₆D₅NH₂ (aniline-d5)	98.13	-6	184-186		AP, 52, 890 (1998), JCP, 115, 743 (2001)
C₆D₅NHD (aniline-d6)	99.13	-6	184-186		AP, 52, 890 (1998), JCP, 115, 743 (2001)
C₆D₅ND₂ (aniline-d7)	100.13	-6	184-186		AP, 52, 890 (1998), JCP, 115, 743 (2001)
C6H7NO c-1,3-(NH₂)C₆H₄OH (cis-m-aminophenol)	109.13	123-126	164 at 11 mm Hg		CPL, 394, 182 (2004)
t-1,3-(NH₂)C₆H₄OH (trans-m-aminophenol)	109.13	122-123	164		CPL, 394, 182 (2004)
C6H7NO 1,4-(NH₂)C₆H₄OH (p-aminophenol)	109.13	189.6-190.2	284	deteriates under the influence of air and light	CP, 305, 285 (2004)
C7
C7H6N2 1,4-CNC₆H₄NH₂ (p-aminobenzonitrile)	118.14	83-85	288-290		CP, 261, 449 (2000)
C7H8O C₆H₅OCH₃ (anisole)	108.13	-37	154-156		CPL, 407, 100 (2005)
C7H8O 1,4-CH₃C₆H₄OH (p-methylphenol)	108.13	34.8	201.9		JCP, 120, 10513 (2004)
C7H8O2 1,4-OCH₃C₆H₄OH (cis-p-methoxyphenol)	124.14	55-57	243-246		CPL, xxx, yyy (2005)
1,4-OCH₃C₆H₄OH (trans-p-methoxyphenol)	124.14	55-57	243-246		CPL, xxx, yyy (2005)
C7H9N 1,2-CH₃C₆H₄NH₂, (o-methylaniline)	107.15	-16	200		SA, 53A, 2595 (1997), JPCA, 106, 6462 (2002)
C7H9N 1,3-CH₃C₆H₄NH₂, (m-methylaniline)	107.15	-30	203-204		JPCA, 106, 6462 (2002)
C7H9N 1,4-CH₃C₆H₄NH₂, (p-methylaniline)	107.15	44-45	200		JMS, 446, 93 (1998), JPCA, 106, 6462 (2002)
C7H9N C₆H₅NH(CH₃), (N-methylaniline)	107.15	-57	194-196	becomes brown on exposure to air	JCP, 118, 4929 (2003)
C₆H₅ND(CH₃), (N-methylaniline-d1)	108.15	-57	194-196		CP, 295, 97 (2003)
C7H9NO 1,4-OCH₃C₆H₄NH₂ (p-methoxylaniline)	123.15	57.2	243		CPL, 370, 44 (2003)
C7 (2 rings)
C7H6N2 C₇H₆N₂ (7-azaindole)	118.14	103-107	270		CPL, 380, 503 (2003)
C7H6N2 C₇H₆N₂ (2-azaindole or indazole)	118.13	146.5	267-270	sol in hot water, alcohol, ether. yellow needle	CPL, 411, 86 (2005)
C8			144
C8H6 C₆H₅CCH (phenylacetylene)	102.13	-45	145-146		SA, 52A, 1703 (1996)
C8H8 C₆H₅CHCH₂ (styrene)	104.15	-30.6	218	when heated to 200C it is converted into polymer, polystyrene	AP, 53, 731 (1999)
C8H10O 1,4-C₂H₅C₆H₄OH (p-ethylphenol)	122.16	42-45	213		JCP, 120, 10513 (2004)
C8H10O2 t-1,4-C₆H₄(OCH₃)₂ trans-p-dimethoxybenzene	138.16	56-60	213		JMS, 448, 91 (1998) JPCA, 105, 11455 (2001)
C8H10O2 c-1,4-C₆H₄(OCH₃)₂ cis-p-dimethoxybenzene	138.16	56-60	213		JMS, 448, 91 (1998) JPCA, 105, 11455 (2001)
C8H11N c-(CH₃)₂C₆H₃NH₂ 2,6-dimethylaniline	121.18	10-11	213		JCSFT, 94, 2913 (1998)
2,6-(CH₃)₂C₆H₃NHD 2,6-dimethylaniline-d1	122.18	10-11	213		JCSFT, 94, 2913 (1998)
2,6-(CH₃)₂C₆H₃ND₂ 2,6-dimethylaniline-d2	123.18	10-11	213		JCSFT, 94, 2913 (1998)
C8H11N 1,4-C₂H₅C₆H₄NH₂ (p-ethylaniline)	121.18				JMS, 482, 315 (1999) CPL, 362, 19 (2002)
1,4-C₂H₅C₆H₄NHD (p-ethylaniline-d1)	122.18				JMS, 482, 315 (1999)
1,4-C₂H₅C₆H₄ND₂ (p-ethylaniline-d2)	123.18				JMS, 482, 315 (1999)
C8H11N C₆H₅NH(C₂H₅), (N-ethylaniline)	121.18	-64	204		JCP, 118, 4929 (2003)
C₆H₅ND(C₂H₅), (N-ethylaniline-d1)	122.18	-64	204		CP, 295, 97 (2003)
C8H11N C₆H₅N(CH₃)₂, (N,N-dimethylaniline)	121.18	1.5-2.5	193-194	stable, incompatible with strong oxidizing agent, combustible	JCP, 118, 4929 (2003)
C8 (2 rings)
C8H9N C₈H₉N, indoline	119.17	-21-221	220-221	stable under normal condition, light sensitive	JCP, 118, 10034 (2003)
C₈H₈ND, indoline-d1	120.17	-21-221	220-221		CPL, 371, 662 (2003)
C9
C9H12O t-1,4-n-C₃H₇C₆H₄OH (trans-p-n-propylphenol)	136.19	136.19	232		JCP, 122, xxx (2005)
C9H12O ga-1,4-n-C₃H₇C₆H₄OH (gaugeA-p-n-propylphenol)	136.19	136.19	232		JCP, 122, xxx (2005)
C9H12O gb-1,4-n-C₃H₇C₆H₄OH (gaugeB-p-n-propylphenol)	136.19	136.19	232		JCP, 122, xxx (2005)
C9 (2 rings)
C₉H₉N C₉H₉N, 1-methylindole	113.17	113.17	236-239		CPL, 377, 620 (2003)
C₉H₉N C₉H₉N, 3-methylindole	113.17	113.17	265		JCP, 120, 5057 (2004)
C₉H₉N C₉H₉N, 5-methylindole	113.17	113.17			JCP, 120, 5057 (2004)