3-Fluoro-4-methoxyphenylacetonitrile

HCID 136251CAS 404-90-0

Substructure search Find similar structures

Basic information

Standard SMILES: COc1ccc(CC#N)cc1F
InChIKey: OFCMGCZEFVKTAN-UHFFFAOYSA-N
Molecular formula: C9H8FNO
Average molar mass: 165.16 g/mol
Monoisotopic mass: 165.0589921

Names & identifiers

Preferred name: 3-Fluoro-4-methoxyphenylacetonitrile
IUPAC: 2-(3-fluoro-4-methoxyphenyl)acetonitrile
English name: 3-Fluoro-4-methoxyphenylacetonitrile
Molecular formula: C9H8FNO
Molecular weight: 165.16

Names & synonyms

404-90-03-Fluoro-4-methoxyphenylacetonitrileDTXSID80193404RefChem:93913DTXCID50115895OFCMGCZEFVKTAN-UHFFFAOYSA-N3-Fluoro-4-methoxylphenylacetonitrile3-Fluoro-4-methoxybenzyl cyanide2-(3-fluoro-4-methoxyphenyl)acetonitrileMFCD000408893-Fluoro-4-methoxybenzylcyanide(3-fluoro-4-methoxyphenyl)acetonitrile

Show more names

3-Fluoro-4-Methoxylacetonitrile4-(Cyanomethyl)-2-fluoroanisole3-Fluoro-4-methoxybenzeneacetonitrile3-Fluoro-4-methoxyphenylacetonitrile98%

Benzeneacetonitrile, 3-fluoro-4-methoxy-2-(3-fluoro-4-methoxy-phenyl)acetonitrileSCHEMBL988906SBB079121AKOS001107572CS-W021918FS-1544DA-18008

Database identifiers

CAS: 404-90-0
PubChem CID: 136251
DTXSID: DTXSID80193404
EC Number: 642-515-9
Nikkaji: J2.363.178D

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 33 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 186

Physicochemical properties

Melting point: 46 · 46-48°C
Boiling point: 99 · 99-105 °C(Press: 0.5 Torr)
Density: 1.148 · 1.148±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: fused solid
color: White
CAS DataBase Reference: 404 · 404-90-0(CAS DataBase Reference)
Symbol(GHS): 6 · GHS06
Signal word: Warning
Hazard statements: 302 · H302-H312-H331
Precautionary statements: 261 · P261-P280h-P304+P340-P311a-P405-P501a
Hazard Codes: Xi
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 26 · 26-36/37/39
RIDADR: 3439 · 3439
Hazard Note: Irritant
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 2926907090 · 2926907090

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (14.3%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.