CAS 7315-17-5 2-Chlorohydrocinnamonitrile (HCID 580668)

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Basic information

CAS: 7315-17-5
Standard SMILES: N#CCCc1ccccc1Cl
InChIKey: MMTXIUJWFHJGBA-UHFFFAOYSA-N
Molecular formula: C9H8ClN
Average molar mass: 165.62 g/mol
Monoisotopic mass: 165.03452694

Names & identifiers

Preferred name: 2-Chlorohydrocinnamonitrile
IUPAC: 3-(2-chlorophenyl)propanenitrile
English name: 3-(2-Chlorophenyl)propionitrile
Molecular formula: C9H8ClN
Molecular weight: 165.62

Names & synonyms

2-ChlorohydrocinnamonitrileRefChem:470459626-539-73-(2-Chlorophenyl)propanenitrile7315-17-53-(2-Chlorophenyl)propionitrileBenzenepropanenitrile, 2-chloro-MFCD000198732-Chloro-BenzenepropanenitrileAKOS009157730FS-1540CS-0197396

Show more names

2-Chlorohydrocinnamonitrile 99%

EN300-79486Benzenepropanenitrile,2-chloro-FT-0636432A191092-DEOXYCYTIDINE5-TRIPHOSPHATEDISODIUMSALTHydrocinnamonitrile, o-chloro-SCHEMBL13438623-(o-chlorophenyl)propionitrile

Database identifiers

CAS: 7315-17-5
PubChem CID: 580668
DTXSID: DTXSID30342309
EC Number: 626-539-7
Nikkaji: J965.318J

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 23.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 158

Physicochemical properties

Boiling point: 83 °C/0.15 · 83 °C/0.15 mmHg (lit.)
Density: 1.139 g/mL · 1.139 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.539(lit.)
Flash point: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
Appearance: Colorless to light yellow Liquid
InChI: 1S/C9H8ClN/c10-9-6-2-1-4-8(9)5-3-7-11/h1-2,4,6H,3,5H2
InChIKey: MMTXIUJWFHJGBA-UHFFFAOYSA-N
SMILES: Clc1ccccc1CCC#N
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: 3276
hs_code: 29269090
risk_code: 20/21/22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,Xi
safety_code: 26-37/39
hazard_class: IRRITANT, IRRITANT-HARMFUL
Storage Class: 10 - Combustible liquids
target organs: Respiratory system
Hazard statements: H302+H312+H332-H315-H319-H335
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338

Chemistry & industry

Applications

Uses2-Chlorohydrocinnamonitrile was used as analytical standard for the GC-MS detection of 2-chlorobenzylidenemalononitrile (CS riot control agent).

General Description2-Chlorohydrocinnamonitrile is the thermal degradation product of 2-chlorobenzylidenemalononitrile (CS riot control agent).