2-(3-fluoro-2-methylphenyl)acetonitrile

• ChemBase ID: 93493
• Molecular Formular: C9H8FN
• Molecular Mass: 149.1649232
• Monoisotopic Mass: 149.06407748
• SMILES: Fc1cccc(c1C)CC#N
• Canonical SMILES: Cc1c(CC#N)cccc1F
• InChI: InChI=1S/C9H8FN/c1-7-8(5-6-11)3-2-4-9(7)10/h2-4H,5H2,1H3
• InChIKey: AYTNRVRHECGBPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluoro-2-methylphenyl)acetonitrile
• IUPAC Traditional name: 2-(3-fluoro-2-methylphenyl)acetonitrile
• Synonyms: 3-Fluoro-2-methylphenylacetonitrile; 3-Fluoro-2-methylphenylacetonitrile; 3-氟-2-甲基苯乙腈

Database IDs

• CAS Number: 500912-15-2
• MDL Number: MFCD03788544
• PubChem SID: 162080178
• PubChem CID: 2779246

CALCULATED PROPERTIES

• Acid pKa: 13.624844
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3250663
• LogD (pH = 7.4): 2.325066
• Log P: 2.3250663
• Molar Refractivity: 41.6025 cm^3
• Polarizability: 15.273799 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-48°C

Safety Information

• Storage Warning: Toxic
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 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%