4-(bromomethyl)-2-fluorobenzonitrile

• ChemBase ID: 98654
• Molecular Formular: C8H5BrFN
• Molecular Mass: 214.0344032
• Monoisotopic Mass: 212.95893939
• SMILES: BrCc1cc(c(cc1)C#N)F
• Canonical SMILES: BrCc1ccc(c(c1)F)C#N
• InChI: InChI=1S/C8H5BrFN/c9-4-6-1-2-7(5-11)8(10)3-6/h1-3H,4H2
• InChIKey: DJOXAJDFHGJTAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(bromomethyl)-2-fluorobenzonitrile
• IUPAC Traditional name: 4-(bromomethyl)-2-fluorobenzonitrile
• Synonyms: 4-Cyano-3-fluorobenzyl bromide; 4-(Bromomethyl)-2-fluorobenzonitrile; 4-Cyano-3-fluorobenzyl bromide 98%; 4-Bromomethyl-2-fluoro-benzonitrile; 4-(Bromomethyl)-2-fluorobenzonitrile

Database IDs

• CAS Number: 222978-03-2
• MDL Number: MFCD03094323
• PubChem SID: 162085040
• PubChem CID: 2778466

CALCULATED PROPERTIES

• Polarizability: 16.518719 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• 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

PROPERTIES

Physical Property

• Melting Point: 46-46.2°C

Safety Information

• Storage Warning: Corrosive/Lachrymatory

Product Information

• Purity: 95+%; 96%; 98%