6-chloro-2-fluoro-3-methylbenzonitrile

• ChemBase ID: 296246
• Molecular Formular: C8H5ClFN
• Molecular Mass: 169.5834032
• Monoisotopic Mass: 169.00945507
• SMILES: Cc1ccc(c(c1F)C#N)Cl
• Canonical SMILES: N#Cc1c(Cl)ccc(c1F)C
• InChI: InChI=1S/C8H5ClFN/c1-5-2-3-7(9)6(4-11)8(5)10/h2-3H,1H3
• InChIKey: ZZIYYBYHLBGXCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-fluoro-3-methylbenzonitrile
• IUPAC Traditional name: 6-chloro-2-fluoro-3-methylbenzonitrile
• Synonyms: 6-Chloro-2-fluoro-3-methylbenzonitrile; 6-氯-2-氟-甲基苯甲腈

Database IDs

• CAS Number: 886502-19-8
• MDL Number: MFCD06660186
• PubChem SID: 180681777
• PubChem CID: 17750749

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.08951
• LogD (pH = 7.4): 3.08951
• Log P: 3.08951
• Molar Refractivity: 41.842 cm^3
• Polarizability: 15.530231 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-58°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: 97%