2-(bromomethyl)-4-fluorobenzonitrile

• ChemBase ID: 97171
• Molecular Formular: C8H5BrFN
• Molecular Mass: 214.0344032
• Monoisotopic Mass: 212.95893939
• SMILES: BrCc1c(ccc(c1)F)C#N
• Canonical SMILES: BrCc1cc(F)ccc1C#N
• InChI: InChI=1S/C8H5BrFN/c9-4-7-3-8(10)2-1-6(7)5-11/h1-3H,4H2
• InChIKey: CHCAGFNTASDQFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)-4-fluorobenzonitrile
• IUPAC Traditional name: 2-(bromomethyl)-4-fluorobenzonitrile
• Synonyms: 2-Cyano-5-fluorobenzyl bromide; 2-Cyano-5-fluorobenzyl bromide; 2-(Bromomethyl)-4-fluorobenzonitrile

Database IDs

• CAS Number: 421552-12-7
• MDL Number: MFCD08059542
• PubChem SID: 162083783
• PubChem CID: 21984990

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: 16.517305 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

Safety Information

• Storage Warning: Corrosive/Harmful/Irritant/Lachrymatory/Light Sensitive/Moisture Sensitive/Store under Argon

Product Information

• Purity: 95%; 95+%