CAS 22361-61-1 (2-Fluorophenoxy)acetonitrile (HCID 15097545)

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Basic information

CAS: 22361-61-1
Standard SMILES: N#CCOc1ccccc1F
InChIKey: QAYDDGNSGGDTDG-UHFFFAOYSA-N
Molecular formula: C8H6FNO
Average molar mass: 151.14 g/mol
Monoisotopic mass: 151.04334198

Names & identifiers

Preferred name: (2-Fluorophenoxy)acetonitrile
IUPAC: 2-(2-fluorophenoxy)acetonitrile
English name: 2-BroMo-5-sulfaMoylbenzoic Acid
Molecular formula: C7H6BrNO4S
Molecular weight: 280.1

Names & synonyms

(2-Fluorophenoxy)acetonitrileDTXSID80568153RefChem:206033DTXCID9051892722361-61-12-Fluorophenoxyacetonitrile137988-23-92-(2-Fluorophenoxy)acetonitrileAcetonitrile, 2-(2-fluorophenoxy)-MFCD099413372-(2-Fluoro-phenoxy)acetonitrileAcetonitrile, (2-fluorophenoxy)- (9CI)

Show more names

2-BroMo-5-sulfaMoylbenzoic AcidBenzoic acid, 5-(aminosulfonyl)-2-bromo-

Acetonitrile, (2-fluorophenoxy)-SCHEMBL22647(2-Fluorophenoxy)-acetonitrileSCHEMBL3256218SCHEMBL15066676SCHEMBL15067878SCHEMBL16395270SCHEMBL31621296

Database identifiers

CAS: 22361-61-1
PubChem CID: 15097545
DTXSID: DTXSID80568153

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 33 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 163

Physicochemical properties

Boiling point: 491.1 · 491.1±55.0 °C(Predicted)
Density: 1.904 · 1.904±0.06 g/cm3(Predicted)
pka: 2.32 · 2.32±0.10(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H302-H319-H315
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
HS Code: 2935909099 · 2935909099

Safety & regulation

Safety data

hs_code: 2935909099
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H335-H302-H319-H315
Precautionary statements: P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P