4-(bromomethyl)-3-fluorobenzonitrile

• ChemBase ID: 100930
• Molecular Formular: C8H5BrFN
• Molecular Mass: 214.0344032
• Monoisotopic Mass: 212.95893939
• SMILES: Fc1c(ccc(c1)C#N)CBr
• Canonical SMILES: N#Cc1ccc(c(c1)F)CBr
• InChI: InChI=1S/C8H5BrFN/c9-4-7-2-1-6(5-11)3-8(7)10/h1-3H,4H2
• InChIKey: ZESZAIOGACKOMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(bromomethyl)-3-fluorobenzonitrile
• IUPAC Traditional name: 4-(bromomethyl)-3-fluorobenzonitrile
• Synonyms: 4-Cyano-2-fluorobenzyl bromide 97%; 4-Cyano-2-fluorobenzyl bromide; 4-(bromomethyl)-3-fluorobenzonitrile

Database IDs

• CAS Number: 105942-09-4
• MDL Number: MFCD07368341
• PubChem SID: 162087847
• PubChem CID: 2783149

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: 16.5175 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): 2.5

Safety Information

• Storage Warning: Corrosive/Lachrymatory

Product Information

• Purity: 95%; 95+%