Results for:
PubChem ID: 8794

2-phenylacetonitrile

Mass-Spectra

Compound Details

Synonymous names
Phenylacetonitrile
Benzeneacetonitrile
2-Phenylacetonitrile
BENZYL CYANIDE
140-29-4
alpha-Tolunitrile
Benzyl nitrile
alpha-Cyanotoluene
(Cyanomethyl)benzene
Phenyl acetyl nitrile
Benzylnitrile
Acetonitrile, phenyl-
benzylcyanide
Benzylkyanid
Phenyl-acetonitrile
USAF KF-21
Toluene, alpha-cyano-
Acetic acid, phenyl-nitrile
2-phenylethanenitrile
.omega.-Cyanotoluene
CCRIS 4698
NSC 118418
Phenacetonitrile
HSDB 2103
Phenylacetonitrile, liquid
omega-Cyanotoluene
EINECS 205-410-5
.alpha.-Tolunitrile
UNII-23G40PRP93
.alpha.-Cyanotoluene
2-phenyl-acetonitrile
DTXSID2021492
AI3-04975
23G40PRP93
Toluene, .alpha.-cyano-
NSC-118418
BENZYL CYANIDE-13C
DTXCID401492
CHEBI:25979
BENZYL-ALPHA-13C CYANIDE
EC 205-410-5
MFCD00001894
PHENYLACETONITRILE-2,2-D2
BENZYL-D7 CYANIDE, 98 ATOM % D
WLN: NC1R
Benzylkyanid [Czech]
TRIAMTERENE IMPURITY D (EP IMPURITY)
TRIAMTERENE IMPURITY D [EP IMPURITY]
UN2470
enzylcyanide
phenylacetonitile
phenylacteonitrile
Cyanophenylmethane
alpha -cyano-
alpha -tolunitrile
phenyl acetonitrile
BnCN
alpha -cyanotoluene
benzene acetonitrile
benzene-acetonitrile
alpha-Cyano-Toluene
Ethyl2-Fluoroacrylate
alpha-phenylacetonitrile
Benzyl cyanide, 98%
Toluene, alpha -cyano-
Benzeneacetonitrile, 9CI
Benzyl cyanide, >=99%
Phenylacetonitrile, liquid [UN2470] [Poison]
BENZYL CYANIDE [MI]
SCHEMBL37831
BENZYL CYANIDE [HSDB]
laquo Omegaraquo -cyanotoluene
CHEMBL3560735
NSC3407
Benzyl cyanide, analytical standard
NSC-3407
Phenylacetonitrile (Benzyl Cyanide)
Tox21_200217
NSC118418
STL199233
AKOS000118943
MCULE-3500109780
UN 2470
NCGC00090854-01
NCGC00090854-02
NCGC00257771-01
CAS-140-29-4
DB-004016
NS00009919
P0128
Phenylacetonitrile, liquid [UN2470] [Poison]
A807640
Q425620
J-519675
InChI=1/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H
Microorganism:

Yes

IUPAC name2-phenylacetonitrile
SMILESC1=CC=C(C=C1)CC#N
InchiInChI=1S/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H2
FormulaC8H7N
PubChem ID8794
Molweight117.15
LogP1.6
Atoms9
Bonds1
H-bond Acceptor1
H-bond Donor0
Chemical Classificationbenzenoids nitriles nitrogen compounds aromatic compounds
CHEBI-ID25979
Supernatural-IDSN0355878

mVOC Specific Details

Boiling Point
DegreeReference
233.5 °C peer reviewed
Volatilization
The Henry's Law constant for benzyl cyanide is estimated as 1.4X10-4 atm-cu m/mole(SRC) derived from its vapor pressure, 8.9X10-2 mm Hg(1), and water solubility, 100 mg/L(2). This Henry's Law constant indicates that benzyl cyanide 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 5.7 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 6.4 days(SRC). Benzyl cyanide's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Benzyl cyanide is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Literature: (1) O'Neil MJ, ed; The Merck Index. 13th ed Whitehouse Station, NJ: Merck and Co., Inc., p.194 (2001) (2) Chemicals Inspection and Testing Institute; Biodegradation and bioaccumulation data of existing chemicals based on the CSCL Japan. Japan Chemical Industry Ecology - Toxicology and Information Center. ISBN 4-89074-101-1 (1992) (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 benzyl cyanide is estimated as 170(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 benzyl cyanide is expected to have moderate mobility in soil.
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. 39 (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
0.089 mm Hg at 25 deg C /Extrapolated/O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. 13th Edition, Whitehouse Station, NJ: Merck and Co., Inc., 2001., p. 194
MS-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaProteus MirabilisNANAJünger et al. 2012
ProkaryotaStreptococcus AgalactiaeNANAJünger et al. 2012
ProkaryotaStreptococcus PneumoniaeNANAJünger et al. 2012
ProkaryotaPaenibacillus Ehimensisantifungal activity against phytopathogenic fungi Colletotrichum gloeosporioides 26Bcoral reefs of Providencia and Santa CatalinaGuio et al. 2020
ProkaryotaPseudomonas Sp.antifungal activity against Thielaviopsis ethacetica mycelial growthBrazilian Biorenewables National Laboratory – LNBR/CNPEM Microorganism Collection, Campinas, SP; isolatedfrom soil and roots of highly productive sugarcane-producing regions; BrazilFreitas et al. 2022
ProkaryotaMyxobacterium Sp.n/aNADickschat et al. 2004
ProkaryotaStreptomyces Sp.n/aNADickschat et al. 2005_2
ProkaryotaLoktanella Sp.n/aNADickschat et al. 2005_4
ProkaryotaDinoroseobacter Shibaen/aNADickschat et al. 2005_4
ProkaryotaNannocystis Exedensn/aNADickschat et al. 2007
EukaryotaBotrytis CinereaNAKikuchi et al. 1983
ProkaryotaSerratia Plymuthican/aNAKai et al. 2007
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaProteus MirabilisColumbia sheep bloodTD/GC-MS and MCC-IMSno
ProkaryotaStreptococcus AgalactiaeColumbia sheep bloodTD/GC-MS and MCC-IMSno
ProkaryotaStreptococcus PneumoniaeColumbia sheep bloodTD/GC-MS and MCC-IMSno
ProkaryotaPaenibacillus EhimensisLB mediaHS-SPME/GC-MSno
ProkaryotaPseudomonas Sp.LB mediaHS-SPME/GC-MSno
ProkaryotaMyxobacterium Sp.n/an/ano
ProkaryotaStreptomyces Sp.n/an/ano
ProkaryotaLoktanella Sp.n/an/ano
ProkaryotaDinoroseobacter Shibaen/an/ano
ProkaryotaNannocystis Exedensn/an/ano
EukaryotaBotrytis Cinereano
ProkaryotaSerratia Plymuthican/an/ano
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno