Benzene, 1-bromo-2-methyl-
- Formula: C7H7Br
- Molecular weight: 171.034
- IUPAC Standard InChI: InChI=1S/C7H7Br/c1-6-4-2-3-5-7(6)8/h2-5H,1H3
- IUPAC Standard InChIKey: QSSXJPIWXQTSIX-UHFFFAOYSA-N
- CAS Registry Number: 95-46-5
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Other names: Toluene, o-bromo-; o-Bromotoluene; o-Tolyl bromide; 1-Bromo-2-methylbenzene; 2-Bromotoluene; 2-Methylbromobenzene; 2-Tolyl bromide; o-Methylphenyl bromide; 1-Methyl-2-bromobenzene; 2-Bromo-1-methylbenzene; NSC 6532
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Mass spectrum (electron ionization)
Go To: Top, Gas Chromatography, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Spectrum
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Additional Data
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| Owner | NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| Origin | NIST Mass Spectrometry Data Center, 1998. |
| NIST MS number | 291336 |
Gas Chromatography
Go To: Top, Mass spectrum (electron ionization), References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Kovats' RI, non-polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Capillary | DB-5 | 110. | 1053.73 | Gerbino, Garbarino, et al., 1996 | 30. m/0.53 mm/1.5 μm, N2 |
| Capillary | DB-5 | 70. | 1032.58 | Gerbino, Garbarino, et al., 1996 | 30. m/0.53 mm/1.5 μm, N2 |
| Capillary | DB-5 | 90. | 1042.66 | Gerbino, Garbarino, et al., 1996 | 30. m/0.53 mm/1.5 μm, N2 |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | OV-1 | 1016.9 | Gautzsch and Zinn, 1996 | 8. K/min; Tstart: 35. C; Tend: 300. C |
| Capillary | DB-5 | 1022.72 | Gerbino, Garbarino, et al., 1996 | 30. m/0.53 mm/1.5 μm, N2, 2. K/min; Tstart: 50. C |
| Capillary | DB-5 | 1027.31 | Gerbino, Garbarino, et al., 1996 | 30. m/0.53 mm/1.5 μm, N2, 2. K/min; Tstart: 50. C |
| Capillary | DB-5 | 1031.98 | Gerbino, Garbarino, et al., 1996 | 30. m/0.53 mm/1.5 μm, N2, 2. K/min; Tstart: 50. C |
| Capillary | DB-1 | 1033. | Gerbino and Castello, 1995 | 30. m/0.235 mm/0.25 μm, N2, 100. C @ 0. min, 10. K/min |
| Capillary | DB-1 | 1029. | Gerbino and Castello, 1995 | 30. m/0.235 mm/0.25 μm, N2, 100. C @ 0. min, 5. K/min |
| Capillary | DB-1 | 1020. | Gerbino and Castello, 1995 | 30. m/0.235 mm/0.25 μm, N2, 50. C @ 0. min, 10. K/min |
| Capillary | DB-1 | 1012. | Gerbino and Castello, 1995 | 30. m/0.235 mm/0.25 μm, N2, 50. C @ 0. min, 5. K/min |
| Packed | SE-30 | 1037. | Buchman, Cao, et al., 1984 | He, Chromosorb AW, 40. C @ 10. min, 10. K/min, 210. C @ 30. min; Column length: 3.05 m |
Van Den Dool and Kratz RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-Wax | 1432.76 | Gerbino and Castello, 1995 | 30. m/0.235 mm/0.5 μm, N2, 10. K/min; Tstart: 100. C |
| Capillary | DB-Wax | 1431.71 | Gerbino and Castello, 1995 | 30. m/0.235 mm/0.5 μm, N2, 5. K/min; Tstart: 100. C |
| Capillary | DB-Wax | 1449.23 | Gerbino and Castello, 1995 | 30. m/0.235 mm/0.5 μm, N2, 10. K/min; Tstart: 50. C |
| Capillary | DB-Wax | 1437.45 | Gerbino and Castello, 1995 | 30. m/0.235 mm/0.5 μm, N2, 5. K/min; Tstart: 50. C |
| Packed | Carbowax 20M | 1483. | Buchman, Cao, et al., 1984 | He, Supelcoport, 40. C @ 10. min, 10. K/min, 210. C @ 30. min; Column length: 3.05 m |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | OV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc. | 1037. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
Lee's RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP5-MS | 171. | Vrana, Paschke, et al., 2005 | 30. m/0.25 mm/0.25 μm, Helium, 50. C @ 5. min, 5. K/min, 280. C @ 10. min |
References
Go To: Top, Mass spectrum (electron ionization), Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Gerbino, Garbarino, et al., 1996
Gerbino, T.C.; Garbarino, G.; Petit-Bon, P.,
Programmed temperature retention indices: calculation of linear programmed temperature retention indices of halogenated benzenes from isothermal data,
Ann. Chim. (Rome), 1996, 86, 63-75. [all data]
Gautzsch and Zinn, 1996
Gautzsch, R.; Zinn, P.,
Use of incremental models to estimate the retention indexes of aromatic compounds,
Chromatographia, 1996, 43, 3/4, 163-176, https://doi.org/10.1007/BF02292946
. [all data]
Gerbino and Castello, 1995
Gerbino, T.C.; Castello, G.,
Prediction of programmed temperature retention indices on capillary columns of different polarities,
J. Chromatogr. A, 1995, 699, 1-2, 161-171, https://doi.org/10.1016/0021-9673(95)00024-H
. [all data]
Buchman, Cao, et al., 1984
Buchman, O.; Cao, G.-Y.; Peng, C.T.,
Structure assignment by retention index in gas-liquid radiochromatography of substituted cyclohexenes,
J. Chromatogr., 1984, 312, 75-90, https://doi.org/10.1016/S0021-9673(01)92765-7
. [all data]
Waggott and Davies, 1984
Waggott, A.; Davies, I.W.,
Identification of organic pollutants using linear temperature programmed retention indices (LTPRIs) - Part II, 1984, retrieved from http://dwi.defra.gov.uk/research/completed-research/reports/dwi0383.pdf. [all data]
Vrana, Paschke, et al., 2005
Vrana, B.; Paschke, H.; Paschke, A.; Popp, P.; Schuurmann, G.,
Performance of semipermeable membrane devices for sampling of organic contaminants in groun water,
J. Envirom. Monit., 2005, 7, 5, 500-508, https://doi.org/10.1039/b411645c
. [all data]
Notes
Go To: Top, Mass spectrum (electron ionization), Gas Chromatography, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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