CAS 17849-62-6 2-Chloro-3-phenyl-propionitrile (HCID 255272)

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Basic information

CAS: 17849-62-6
Standard SMILES: N#CC(Cl)Cc1ccccc1
InChIKey: ZUPBNBYEVVGQKK-UHFFFAOYSA-N
Molecular formula: C9H8ClN
Average molar mass: 165.62 g/mol
Monoisotopic mass: 165.034527

Names & identifiers

Preferred name: 2-Chloro-3-phenyl-propionitrile
IUPAC: 2-chloro-3-phenylpropanenitrile
English name: 2-CHLORO-3-PHENYLPROPIONITRILE
Molecular formula: C9H8ClN
Molecular weight: 165.62

Names & synonyms

2-chloro-3-phenyl-propionitrile17849-62-6DTXSID30292173RefChem:258601DTXCID602433152-chloro-3-phenylpropanenitrileMFCD00995426Benzenepropanenitrile, alpha-chloro-2-Chloro-3-phenylpropionitrileNSC80631SCHEMBL94040742-chloro-3-phenyl-propanenitrile

Show more names

Benzenepropanenitrile, α-chloro-

Benzenepropanenitrile, |A-chloro-ZUPBNBYEVVGQKK-UHFFFAOYSA-NSAA84962alpha-chloro-beta-phenylpropionitrileNSC-80631SBB084100AKOS000115685AS-5935

Database identifiers

CAS: 17849-62-6
PubChem CID: 255272
DTXSID: DTXSID30292173
EC Number: 989-336-5

Properties

Computed structural properties

XLogP: 2.6
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: 152

Physicochemical properties

Melting point: 21 · 21-22.5 °C(Solv: ligroine (8032-32-4))
Boiling point: 128 · 128-130 °C(Press: 13 Torr)
Density: 1.15 · 1.150±0.06 g/cm3(Predicted)
HS Code: 2926907090 · 2926907090

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Skin Sens. 1 (100%)；Eye Irrit. 2A (100%)；Acute Tox. 4 (100%)；STOT SE 3 (100%)