2-(2,3-difluorophenyl)acetonitrile

• ChemBase ID: 9366
• Molecular Formular: C8H5F2N
• Molecular Mass: 153.1288064
• Monoisotopic Mass: 153.03900561
• SMILES: c1cc(c(c(c1)CC#N)F)F
• Canonical SMILES: Fc1c(CC#N)cccc1F
• InChI: InChI=1S/C8H5F2N/c9-7-3-1-2-6(4-5-11)8(7)10/h1-3H,4H2
• InChIKey: IYRCHGRRMKOSHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-difluorophenyl)acetonitrile
• IUPAC Traditional name: 2-(2,3-difluorophenyl)acetonitrile
• Synonyms: 2,3-Difluorophenylacetonitrile; 2,3-Difluorobenzyl cyanide; 2,3-Difluorophenylacetonitrile 97%; 2,3-Difluorobenzyl cyanide; 2,3-Difluorophenylacetonitrile; 2-(2,3-Difluorophenyl)acetonitrile; 2,3-二氟苯基乙腈

Database IDs

• CAS Number: 145689-34-5
• EC Number: 000-000-0
• MDL Number: MFCD00061277
• PubChem SID: 160972673
• PubChem CID: 518968

CALCULATED PROPERTIES

• Acid pKa: 11.736514
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9543465
• LogD (pH = 7.4): 1.9543269
• Log P: 1.9543469
• Molar Refractivity: 36.7777 cm^3
• Polarizability: 13.280012 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 85°C
• Density: 1.2
• Refractive Index: 1.485; 1.4850

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: 9-23-26-36/37
• 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: 97%; 98%