2-(bromomethyl)-5-fluorobenzonitrile

• ChemBase ID: 269896
• Molecular Formular: C8H5BrFN
• Molecular Mass: 214.0344032
• Monoisotopic Mass: 212.95893939
• SMILES: N#Cc1c(ccc(c1)F)CBr
• Canonical SMILES: N#Cc1cc(F)ccc1CBr
• InChI: InChI=1S/C8H5BrFN/c9-4-6-1-2-8(10)3-7(6)5-11/h1-3H,4H2
• InChIKey: SROUFENEQQOQIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)-5-fluorobenzonitrile
• IUPAC Traditional name: 2-(bromomethyl)-5-fluorobenzonitrile
• Synonyms: 2-(bromomethyl)-5-fluorobenzonitrile

Database IDs

• MDL Number: MFCD09261046
• PubChem SID: 164325806
• PubChem CID: 22015770

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: 16.517881 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.64

Product Information

• Purity: 95%