5-(chloromethyl)-2-fluorobenzonitrile

• ChemBase ID: 97656
• Molecular Formular: C8H5ClFN
• Molecular Mass: 169.5834032
• Monoisotopic Mass: 169.00945507
• SMILES: N#Cc1c(ccc(c1)CCl)F
• Canonical SMILES: ClCc1ccc(c(c1)C#N)F
• InChI: InChI=1S/C8H5ClFN/c9-4-6-1-2-8(10)7(3-6)5-11/h1-3H,4H2
• InChIKey: CSPDAAJCKMRPJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-2-fluorobenzonitrile
• IUPAC Traditional name: 5-(chloromethyl)-2-fluorobenzonitrile
• Synonyms: 3-Cyano-4-fluorobenzyl chloride; 5-(Chloromethyl)-2-fluorobenzonitrile

Database IDs

• MDL Number: MFCD12756602
• PubChem SID: 162084241
• PubChem CID: 46941359

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: 15.53487 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: >95%