2-(4-fluoro-2-methylphenyl)acetonitrile

• ChemBase ID: 180403
• Molecular Formular: C9H8FN
• Molecular Mass: 149.1649232
• Monoisotopic Mass: 149.06407748
• SMILES: C(c1c(cc(cc1)F)C)C#N
• Canonical SMILES: N#CCc1ccc(cc1C)F
• InChI: InChI=1S/C9H8FN/c1-7-6-9(10)3-2-8(7)4-5-11/h2-3,6H,4H2,1H3
• InChIKey: VHULROKXGBQUDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluoro-2-methylphenyl)acetonitrile
• IUPAC Traditional name: 2-(4-fluoro-2-methylphenyl)acetonitrile
• Synonyms: 4-Fluoro-2-methylphenylacetonitrile; 2-(4-fluoro-2-methylphenyl)acetonitrile; 4-氟-2-甲基苯乙腈

Database IDs

• CAS Number: 80141-93-1
• MDL Number: MFCD04115882
• PubChem SID: 164236313
• PubChem CID: 3865469

CALCULATED PROPERTIES

• Acid pKa: 14.030211
• 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: 15.27244 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 23-28°C

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H311-H302-H332-H315-H319
• GHS Precautionary statements: P280H-P305+P351+P338-P309-P310

Product Information

• Purity: 98%