4-(chloromethyl)-3-fluorobenzonitrile

• ChemBase ID: 797993
• Molecular Formular: C8H5ClFN
• Molecular Mass: 169.5834032
• Monoisotopic Mass: 169.00945507
• SMILES: c1(cc(c(cc1)CCl)F)C#N
• Canonical SMILES: N#Cc1ccc(c(c1)F)CCl
• InChI: InChI=1S/C8H5ClFN/c9-4-7-2-1-6(5-11)3-8(7)10/h1-3H,4H2
• InChIKey: HBJIJFADGURZGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-3-fluorobenzonitrile
• IUPAC Traditional name: 4-(chloromethyl)-3-fluorobenzonitrile
• Synonyms: 4-Chloromethyl-3-fluoro-benzonitrile

Database IDs

• CAS Number: 345903-03-9

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.559286
• LogD (pH = 7.4): 2.559286
• Log P: 2.559286
• Molar Refractivity: 41.8629 cm^3
• Polarizability: 15.533467 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%