2-(4-fluoro-3,5-dimethylphenyl)acetonitrile

• ChemBase ID: 296742
• Molecular Formular: C10H10FN
• Molecular Mass: 163.1915032
• Monoisotopic Mass: 163.07972755
• SMILES: Cc1cc(cc(c1F)C)CC#N
• Canonical SMILES: N#CCc1cc(C)c(c(c1)C)F
• InChI: InChI=1S/C10H10FN/c1-7-5-9(3-4-12)6-8(2)10(7)11/h5-6H,3H2,1-2H3
• InChIKey: DYKROXSOTOZSPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluoro-3,5-dimethylphenyl)acetonitrile
• IUPAC Traditional name: 2-(4-fluoro-3,5-dimethylphenyl)acetonitrile
• Synonyms: 4-Fluoro-3,5-dimethylphenylacetonitrile, JRD; 4-氟-3,5-二甲基苯乙腈, JRD

Database IDs

• MDL Number: MFCD09832374
• PubChem SID: 180682273
• PubChem CID: 46737687

CALCULATED PROPERTIES

• Acid pKa: 14.474118
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8384876
• LogD (pH = 7.4): 2.8384876
• Log P: 2.8384876
• Molar Refractivity: 46.6437 cm^3
• Polarizability: 17.035995 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.505

Safety Information

• European Hazard Symbols: X
• UN Number: UN3276
• 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: 96%