2-(3-Chloro-4-methoxyphenyl)acetonitrile

HCID 1502001CAS 7569-58-6

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Basic information

Standard SMILES: COc1ccc(CC#N)cc1Cl
InChIKey: CDNWEVUZHGBTIV-UHFFFAOYSA-N
Molecular formula: C9H8ClNO
Average molar mass: 181.62 g/mol
Monoisotopic mass: 181.02944156

Names & identifiers

Preferred name: 2-(3-Chloro-4-methoxyphenyl)acetonitrile
IUPAC: 2-(3-chloro-4-methoxyphenyl)acetonitrile
English name: 3-Chloro-4-methoxybenzeneacetonitrile
Molecular formula: C9H8ClNO
Molecular weight: 181.62

Names & synonyms

2-(3-chloro-4-methoxyphenyl)acetonitrile7569-58-63-Chloro-4-methoxybenzeneacetonitrileMFCD00068623Benzeneacetonitrile,3-chloro-4-methoxy-2-(3-chloro-4-methoxy-phenyl)acetonitrile3-CHLORO-4-METHOXYPHENYLACETONITRILE(3-Chloro-4-methoxyphenyl)acetonitrileBenzeneacetonitrile, 3-chloro-4-methoxy-SCHEMBL14654283-Chloro-4-methoxybenzyl cyanideDTXSID70363578

Show more names

CDNWEVUZHGBTIV-UHFFFAOYSA-N3-chloro-4-methoxy-phenylacetonitrileAKOS006275700(3-chloro-4-methoxy-phenyl)-acetonitrileBS-52123SY240643DB-238922CS-0186401

Database identifiers

CAS: 7569-58-6
PubChem CID: 1502001
DTXSID: DTXSID70363578
EC Number: 117-713-9

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 33 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 186

Physicochemical properties

storage temp.: Store at room temperature
Appearance: White to off-white Solid

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)

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