2-(bromomethyl)-3-fluorobenzonitrile

• ChemBase ID: 180066
• Molecular Formular: C8H5BrFN
• Molecular Mass: 214.0344032
• Monoisotopic Mass: 212.95893939
• SMILES: C(#N)c1c(c(ccc1)F)CBr
• Canonical SMILES: BrCc1c(C#N)cccc1F
• InChI: InChI=1S/C8H5BrFN/c9-4-7-6(5-11)2-1-3-8(7)10/h1-3H,4H2
• InChIKey: QCKKUQZIPJBLQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)-3-fluorobenzonitrile
• IUPAC Traditional name: 2-(bromomethyl)-3-fluorobenzonitrile
• Synonyms: 3-Fluoro-2-(bromomethyl)benzonitrile

Database IDs

• CAS Number: 635723-84-1
• PubChem SID: 164235976
• PubChem CID: 23071018

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7447813
• LogD (pH = 7.4): 2.7447813
• Log P: 2.7447813
• Molar Refractivity: 44.8464 cm^3
• Polarizability: 16.517817 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true