3-Phenylprop-2-enenitrile

HCID 74667

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Basic information

CAS: 4360-47-8
Standard SMILES: N#CC=Cc1ccccc1
InChIKey: ZWKNLRXFUTWSOY-UHFFFAOYSA-N
Molecular formula: C9H7N
Average molar mass: 129.16 g/mol
Monoisotopic mass: 129.05784922

Overview

See also: Cinnamonitrile (annotation moved to).

Names & identifiers

Preferred name: 3-Phenylprop-2-enenitrile
IUPAC: 3-phenylprop-2-enenitrile
English name: CINNAMONITRILE
Molecular formula: C9H7N
Molecular weight: 129.16

Names & synonyms

3-phenylprop-2-enenitrilebeta-Phenylacrylonitrilecyanostyrene(E/Z)-cinnamonitrile3-phenyl-acrylonitrile3-phenyl-2-propenenitrilCINNAMIC ACID NITRILESCHEMBL23933SCHEMBL1119300SCHEMBL1514086SCHEMBL4580332SCHEMBL5148373

Show more names

Ai3-28397CINNAMALVASTYRYL CYANIDECINNAMYL NITRILEbeta-cyanostyreneBenzeneacrylonitrile3-PHENYLACRYLONITRILEβ-Phenylacrylonitrile

SCHEMBL5186158SCHEMBL7646254SCHEMBL8122572SCHEMBL8122575SCHEMBL8386147SCHEMBL9383784DTXSID2052100AKOS B004065

Database identifiers

CAS: 4360-47-8
PubChem CID: 74667
DTXSID: DTXSID2052100

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 23.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 155

Experimental & physicochemical properties

SpringerMaterials PropertiesDensity

Physicochemical properties

Melting point: 18 · 18-20 °C(lit.)
Boiling point: 254 · 254-255 °C(lit.)
Density: 1.028 g/mL · 1.028 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.601(lit.)
Flash point: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Oil
color: Colourless to Pale Yellow
Odor: 10 % · at 10.00 % in dipropylene glycol. spicy cinnamon nitrile
Odor Type: spicy
BRN: 1209545 · 1209545
Exposure limits: 25 mg/m3 · NIOSH: IDLH 25 mg/m3
Stability: Light Sensitive
Cosmetics Ingredients Functions: PERFUMING
LogP: 2.008 · 2.008 (est)
CAS DataBase Reference: 4360 · 4360-47-8(CAS DataBase Reference)
FDA UNII: 475 UV3WWH · H475UV3WWH
EPA Substance Registry System: 2 · 2-Propenenitrile, 3-phenyl- (4360-47-8)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 303 · H303-H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
RTECS: 1440000 · UD1440000
F: 9 · 9
TSCA: TSCA listed
PackingGroup: III
Toxicity: 130 mg/kg · guinea pig,LDLo,subcutaneous,130mg/kg (130mg/kg),Comptes Rendus Hebdomadaires des Seances, Academie des Sciences. Vol. 153, Pg. 895, 1911.

Safety & regulation

Safety data

F: 9
wgk: 3
tsca: TSCA listed
rtecs: UD1440000
Toxicity: guinea pig,LDLo,subcutaneous,130mg/kg (130mg/kg),Comptes Rendus Hebdomadaires des Seances, Academie des Sciences. Vol. 153, Pg. 895, 1911.
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
packing_group: III
Hazard statements: H303-H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a