3-(bromomethyl)-2-fluorobenzonitrile

• ChemBase ID: 245646
• Molecular Formular: C8H5BrFN
• Molecular Mass: 214.0344032
• Monoisotopic Mass: 212.95893939
• SMILES: N#Cc1c(c(CBr)ccc1)F
• Canonical SMILES: BrCc1cccc(c1F)C#N
• InChI: InChI=1S/C8H5BrFN/c9-4-6-2-1-3-7(5-11)8(6)10/h1-3H,4H2
• InChIKey: WPLJIURLNNOZJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18394043
• PubChem SID: 164301556
• PubChem CID: 66678465

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: 16.518702 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.5

Product Information

• Purity: 95%