3-(3-Methoxyphenyl)-3-oxopropanenitrile

HCID 584716

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Basic information

CAS: 21667-60-7
Standard SMILES: COc1cccc(C(=O)CC#N)c1
InChIKey: HWXOHKGATNULJP-UHFFFAOYSA-N
Molecular formula: C10H9NO2
Average molar mass: 175.18 g/mol
Monoisotopic mass: 175.06332853

Names & identifiers

Preferred name: 3-(3-Methoxyphenyl)-3-oxopropanenitrile
IUPAC: 3-(3-methoxyphenyl)-3-oxopropanenitrile
English name: 3-Methoxybenzoylacetonitrile
Molecular formula: C10H9NO2
Molecular weight: 175.18

Names & synonyms

3-(3-Methoxyphenyl)-3-oxopropanenitrile21667-60-7DTXSID60342817RefChem:92333DTXCID80293897964-786-5HWXOHKGATNULJP-UHFFFAOYSA-N3-Methoxybenzoylacetonitrile3-(3-METHOXY-PHENYL)-3-OXO-PROPIONITRILEMFCD015665173-methoxybenzoyl acetonitrileOprea1_700986

Show more names

3-Methoxy-β-oxobenzenepropanenitrileBenzenepropanenitrile, 3-methoxy-β-oxo-3-(3-Methoxyphenyl)-3-oxopropanenitrile, 3-(3-Methoxyphenyl)-3-oxopropionitrile

SCHEMBL139190HMS1760M15AB1486?3-Methoxybenzoylacetonitrile3-(3-Methoxyphenyl)-3-oxo-propionitrileSCHEMBL30512074SBB019132STK662214

Database identifiers

CAS: 21667-60-7
PubChem CID: 584716
DTXSID: DTXSID60342817
EC Number: 964-786-5
Nikkaji: J1.342.612K

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 50.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 228

Physicochemical properties

Melting point: 89 · 89-91°C
storage temp.: 2 · 2-8°C
Appearance: Light brown to brown Solid
CAS DataBase Reference: 21667 · 21667-60-7(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 280 · P280-P305+P351+P338
Hazard Codes: Xi
HazardClass: IRRITANT
HS Code: 2926907090 · 2926907090

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.