Results for:
PubChem ID: 7505

Benzonitrile

Mass-Spectra

Compound Details

Synonymous names
Benzenecarbonitrile
Benzenenitrile
BENZONITRILE
Cyanobenzene
Phenylcyanide
benzonitril
Fenylkyanid
JFDZBHWFFUWGJE-UHFFFAOYSA-N
benzo-nitrile
Phenyl cyanide
Benzoic acid nitrile
4-cyanobenzene
AC1L1OWV
AC1Q1HDV
Fenylkyanid [Czech]
9V9APP5H5S
SCHEMBL6640
WLN: NCR
Benzene, cyano-
C6H5-CN
HSDB 45
KSC176E2R
ACMC-1BU52
CHEMBL15819
NSC8039
UN2224
UNII-9V9APP5H5S
B0082
Benzonitrile, anhydrous, >=99%
CTK0H6228
AS02370
LS-306
RP18810
bmse000284
C09814
CCRIS 3184
HMS3039F17
ZINC899417
AK133035
DTXSID7021491
NSC 8039
NSC-8039
OR034542
OR192601
OR192602
OR285456
OR380836
OR380837
SBB028746
ST079298
STK398186
UN 2224
ZB015161
AKOS 91614
CHEBI:27991
DSSTox_CID_1491
AJ-24289
AN-24553
ANW-14291
CJ-04511
DSSTox_GSID_21491
KB-47678
LABOTEST-BB LTBB001814
PHENYL, 2-CYANO-
PHENYL, 3-CYANO-
PHENYL, 4-CYANO-
SC-65092
TRA0046784
ACN-S002225
AKOS B004231
DSSTox_RID_76183
MFCD00001770
ZINC00899417
AI3-24184
RTR-000183
ST24030108
TIMTEC-BB SBB028746
TR-000183
AKOS000120125
Benzonitrile, ReagentPlus(R), 99%
I01-6996
J-000140
FT-0622719
MLS002454387
SMR001372003
ART-CHEM-BB B004231
Benzonitrile, 99% 100g
OTAVA-BB 1778585
Tox21_201982
Tox21_302979
100-47-0
Benzonitrile, for HPLC, 99.9%
F1908-0163
Z1263529746
AKOS BBS-00004403
Benzonitrile [UN2224] [Poison]
MCULE-9371683291
NCGC00091747-01
NCGC00091747-02
NCGC00256387-01
NCGC00259531-01
CAS-100-47-0
EINECS 202-855-7
Benzonitrile [UN2224] [Poison]
MolPort-000-872-079
23336-EP2269986A1
23336-EP2275395A2
23336-EP2275407A1
23336-EP2275411A2
23336-EP2277878A1
23336-EP2284157A1
23336-EP2287141A1
23336-EP2287165A2
23336-EP2292599A1
23336-EP2298749A1
23336-EP2301536A1
23336-EP2301538A1
23336-EP2301918A1
23336-EP2305625A1
23336-EP2305687A1
23336-EP2308926A1
23336-EP2309584A1
23336-EP2311455A1
23336-EP2311830A1
23336-EP2314574A1
23336-EP2314584A1
23336-EP2371831A1
23336-EP2380568A1
112284-EP2277868A1
112284-EP2277869A1
112284-EP2277870A1
112284-EP2292608A1
112284-EP2295422A2
112284-EP2298749A1
153479-EP2269995A1
153479-EP2287152A2
Microorganism:

Yes

IUPAC namebenzonitrile
SMILESC1=CC=C(C=C1)C#N
InchiInChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H
FormulaC7H5N
PubChem ID7505
Molweight103.124
LogP1.83
Atoms13
Bonds13
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationNitrile benzenoids nitriles nitrogen compounds

mVOC Specific Details

Volatilization
The Henry's Law constant for benzonitrile is estimated as 5.21X10-5 atm-cu m/mole(SRC) derived from its vapor pressure, 0.768 mm Hg(1), and water solubility of 2000 mg/L(2). This Henry's Law constant indicates that benzonitrile is expected to volatilize from water surfaces(3). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(3) is estimated as 20 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 9 days(SRC). Benzonitrile's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Benzonitrile is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Literature: (1) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1989) (2) Riddick JA et al; Techniques of Chemistry 4th ed., Volume II. Organic Solvents. New York, NY: John Wiley and Sons (1985) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)
Soil Adsorption
The Koc of benzonitrile is estimated as 150(SRC), using a log Kow of 1.56(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that benzonitrile is expected to have moderate mobility in soil(SRC).
Literature: (1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Heller SR, consult. ed., Washington, DC: Amer Chem Soc p. 27 (1995) (2) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Sept 15, 2014: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (3) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
0.768 mm Hg at 25 deg CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaCollimonas Fungivorans Ter331n/aGarbeva et al., 2013
BacteriaCollimonas Pratensis Ter91n/aGarbeva et al., 2013
BacteriaKlebsiella Pneumoniaeclinical isolate,bacteremic patientsRees et al. 2017
BacteriaSerratia Plymuthica PRI-2Cstimulates growth of Pseudomonas fluorescens Pf0-1maize rhizosphere, NetherlandsGarbeva et al., 2014
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaCollimonas Fungivorans Ter331sand supplemented with artificial root exudatesHeadspace trapping/GC-MS
BacteriaCollimonas Pratensis Ter91sand supplemented with artificial root exudatesHeadspace trapping/GC-MS
BacteriaKlebsiella PneumoniaeBHI, LB, MHB, TSBSPME / GCxGC-TOFMS
BacteriaSerratia Plymuthica PRI-2Csand containing artificial root exudatesGC/MSNo