Propionitrile, 3-(p-chlorophenoxy)-

HCID 96550

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Basic information

CAS: 46125-42-2
Standard SMILES: N#CCCOc1ccc(Cl)cc1
InChIKey: BGEZBXFEROYDPF-UHFFFAOYSA-N
Molecular formula: C9H8ClNO
Average molar mass: 181.62 g/mol
Monoisotopic mass: 181.02944156

Names & identifiers

Preferred name: Propionitrile, 3-(p-chlorophenoxy)-
IUPAC: 3-(4-chlorophenoxy)propanenitrile
English name: 3-(4-Chlorophenoxy)propanenitrile
Molecular formula: C9H8ClNO
Molecular weight: 181.62

Names & synonyms

46125-42-2Propionitrile, 3-(p-chlorophenoxy)-3-(p-Chlorophenoxy)propionitrileDTXSID80196738RefChem:1096981DTXCID201192293-(4-chlorophenoxy)propanenitrile3-(4-Chlorophenoxy)propionitrileMFCD01569392Propanenitrile, 3-(4-chlorophenoxy)-NSC 79334BRN 2328271

Show more names

BUTTPARK 22\07-884-CHLOROPHENOXYPROPIONITRILE4-CHLOROPHENOXYPROPIIONITRILE3-(p-chlorophenoxy)-propionitrilJRH-04403, 3-(4-Chlorophenoxy)propanenitrile, 97%

AI3-16700NSC79334WLN: NC2OR DGSCHEMBL8415070BGEZBXFEROYDPF-UHFFFAOYSA-NAC8492CCG-40366NSC-79334

Database identifiers

CAS: 46125-42-2
PubChem CID: 96550
DTXSID: DTXSID80196738

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 33 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 167

Physicochemical properties

Melting point: 46 · 46-49 °C(lit.)
Boiling point: 125 · 125-128 °C(Press: 0.2 Torr)
Density: 1.196 · 1.196±0.06 g/cm3(Predicted)
Flash point: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
form: crystalline solid
color: Off-white
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362
WGK Germany: 3 · 3
HS Code: 2933599590 · 2933599590

Safety & regulation

Safety data

wgk: 3
hs_code: 2933599590
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362