2-chloro-4-fluoro-3-methylbenzonitrile

• ChemBase ID: 68336
• Molecular Formular: C8H5ClFN
• Molecular Mass: 169.5834032
• Monoisotopic Mass: 169.00945507
• SMILES: C(#N)c1c(c(c(cc1)F)C)Cl
• Canonical SMILES: N#Cc1ccc(c(c1Cl)C)F
• InChI: InChI=1S/C8H5ClFN/c1-5-7(10)3-2-6(4-11)8(5)9/h2-3H,1H3
• InChIKey: IOKBJSAKTZEMBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-fluoro-3-methylbenzonitrile
• IUPAC Traditional name: 2-chloro-4-fluoro-3-methylbenzonitrile
• Synonyms: 2-Chloro-4-fluoro-3-methylbenzonitrile

Database IDs

• CAS Number: 796600-15-2
• MDL Number: MFCD13193544
• PubChem SID: 162034067
• PubChem CID: 44550971

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: 15.531862 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%