Benzonitrile, 2,6-dichloro-
- Formula: C7H3Cl2N
- Molecular weight: 172.011
- IUPAC Standard InChIKey: YOYAIZYFCNQIRF-UHFFFAOYSA-N
- CAS Registry Number: 1194-65-6
- 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: Casoron; Casoron 133; DBN; H 133; Nia 5996; Niagara 5,996; 2,6-Dichlorobenzonitrile; Carsoron; Casaron; Code H 133; DBN (the herbicide); Du-Sprex; H 1313; 2,6-DBN; Decabane; 2,6-Dichlorbenzonitril; Niagara 5006; BH Prefix D; Casoron G; Casoron G4; Prefix D; Dichlobenil; 2,6-Dichlorobenzoic acid nitrile; DBN (pesticide); NSC 521490; Surfassol
- Permanent link for this species. Use this link for bookmarking this species for future reference.
- Information on this page:
- Other data available:
- Options:
Data at NIST subscription sites:
NIST subscription sites provide data under the NIST Standard Reference Data Program, but require an annual fee to access. The purpose of the fee is to recover costs associated with the development of data collections included in such sites. Your institution may already be a subscriber. Follow the links above to find out more about the data in these sites and their terms of usage.
Gas phase ion energetics data
Go To: Top, Mass spectrum (electron ionization), 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 as indicated in comments:
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
B - John E. Bartmess
Electron affinity determinations
EA (eV) | Method | Reference | Comment |
---|---|---|---|
0.698 ± 0.087 | IMRE | Chowdhury and Kebarle, 1986 | ΔGea(423 K) = -16.7 kcal/mol; ΔSea(estimated) = +1.7 eu; B |
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
10.09 ± 0.05 | EI | Buchs, 1970 | RDSH |
Mass spectrum (electron ionization)
Go To: Top, Gas phase ion energetics data, 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
Notice: This spectrum may be better viewed with a Javascript and HTML 5 enabled browser.
Additional Data
View image of digitized spectrum (can be printed in landscape orientation).
Due to licensing restrictions, this spectrum cannot be downloaded.
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 | Japan AIST/NIMC Database- Spectrum MS-NW-2668 |
NIST MS number | 231349 |
Gas Chromatography
Go To: Top, Gas phase ion energetics data, 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, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-1 | 1307. | Hall, Whitehead, et al., 1986 | He, 6. K/min; Column length: 15. m; Column diameter: 0.25 mm; Tstart: 100. C; Tend: 270. C |
Capillary | DB-5 | 1358. | Hall, Whitehead, et al., 1986 | He, 6. K/min; Column length: 15. m; Column diameter: 0.25 mm; Tstart: 100. C; Tend: 270. C |
Kovats' RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | HP-5 | 1345. | Tanabe, Mitobe, et al., 2000 | 30. m/0.32 mm/0.25 μm; Program: 50C(1min) => 20C/min => 150C => 10C/min => 280C(4min) |
Normal alkane RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | HP-5 | 1345. | Kawara, Asada, et al., 2005 | 30. m/0.25 mm/0.25 μm; Program: 50 0C (1 min) 20 0C/min -> 150 0C 10 0C/min -> 280 0C |
Capillary | Ultra-1 | 1284. | Tameo and Kiyos, 1991 | Program: not specified |
Capillary | OV-1 | 1290. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
Capillary | OV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc. | 1290. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
Normal alkane RI, polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Carbowax 20M | 2084. | Tameo and Kiyos, 1991 | Program: not specified |
Capillary | Superox 0.6; Carbowax 20M | 2084. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
Capillary | Carbowax 400, Carbowax 20M, Carbowax 1540, Carbowax 4000, Superox 06, PEG 20M, etc. | 2084. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
References
Go To: Top, Gas phase ion energetics data, 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.
Chowdhury and Kebarle, 1986
Chowdhury, S.; Kebarle, P.,
Electron affinities of di- and tetracyanoethylene and cyanobenzenes based on measurements of gas-phase electron transfer equilibria,
J. Am. Chem. Soc., 1986, 108, 5453. [all data]
Buchs, 1970
Buchs, A.,
Etude par spectrometrie de masse de l'ionisation de benzonitriles, de phenylacetonitriles et de N,N-dimethylanilines substitues,
Helv. Chim. Acta, 1970, 53, 2026. [all data]
Hall, Whitehead, et al., 1986
Hall, G.L.; Whitehead, W.E.; Mourer, C.R.; Shibamoto, T.,
A new gas chromatographic retention index for pesticides and related compounds,
J. Hi. Res. Chromatogr. Chromatogr. Comm., 1986, 9, 5, 266-271, https://doi.org/10.1002/jhrc.1240090503
. [all data]
Tanabe, Mitobe, et al., 2000
Tanabe, A.; Mitobe, H.; Kawata, K.; Sakai, M.; Yasuhara, A.,
New monitoring system for ninety pesticides and related compounds in river water by solid-phase extraction with determination by gas chromatography/mass spectrometry,
J. AOAC Int., 2000, 83, 1, 61-77. [all data]
Kawara, Asada, et al., 2005
Kawara, K.; Asada, T.; Oikawa, K.; Tanabe, A.,
Multiresidue determination of pesticides in sediments by ultrasonically assisted extraction and gas chromatography/mass spectrometry,
J. AOAC International, 2005, 88, 5, 1440-1451. [all data]
Tameo and Kiyos, 1991
Tameo, O.; Kiyos, I.,
Simultaneous determination of pesticides by capillary gas chromatography,
Cannot be traslated (in Japan), 1991, 14, 2, 109-122. [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]
Notes
Go To: Top, Gas phase ion energetics data, Mass spectrum (electron ionization), Gas Chromatography, References
- Symbols used in this document:
EA Electron affinity - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
- The National Institute of Standards and Technology (NIST) uses its best efforts to deliver a high quality copy of the Database and to verify that the data contained therein have been selected on the basis of sound scientific judgment. However, NIST makes no warranties to that effect, and NIST shall not be liable for any damage that may result from errors or omissions in the Database.
- Customer support for NIST Standard Reference Data products.