2-[2-(difluoromethoxy)phenyl]acetonitrile

• ChemBase ID: 9626
• Molecular Formular: C9H7F2NO
• Molecular Mass: 183.1547864
• Monoisotopic Mass: 183.04957029
• SMILES: c1ccc(c(c1)CC#N)OC(F)F
• Canonical SMILES: N#CCc1ccccc1OC(F)F
• InChI: InChI=1S/C9H7F2NO/c10-9(11)13-8-4-2-1-3-7(8)5-6-12/h1-4,9H,5H2
• InChIKey: KAVMQGLPFAEOLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(difluoromethoxy)phenyl]acetonitrile
• IUPAC Traditional name: 2-[2-(difluoromethoxy)phenyl]acetonitrile
• Synonyms: 2-(Difluoromethoxy)phenylacetonitrile; 2-(Difluoromethoxy)phenylacetonitrile; 2-[2-(difluoromethoxy)phenyl]acetonitrile; 2-(Cyanomethyl)-alpha,alpha-difluoroanisole; 2-(Difluoromethoxy)phenylacetonitrile 98%; 2-(二氟甲氧基)苯基乙腈

Database IDs

• CAS Number: 41429-22-5
• MDL Number: MFCD00236240
• PubChem SID: 160972933
• PubChem CID: 2737016

CALCULATED PROPERTIES

• Acid pKa: 13.583156
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.43803
• LogD (pH = 7.4): 2.4380298
• Log P: 2.43803
• Molar Refractivity: 42.817 cm^3
• Polarizability: 15.906777 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.929

Safety Information

• Storage Warning: TOXIC; Toxic/Harmful/Irritant
• European Hazard Symbols: X
• UN Number: UN3276
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%