5-(bromomethyl)-2-fluorobenzonitrile

• ChemBase ID: 98805
• Molecular Formular: C8H5BrFN
• Molecular Mass: 214.0344032
• Monoisotopic Mass: 212.95893939
• SMILES: N#Cc1c(ccc(c1)CBr)F
• Canonical SMILES: BrCc1ccc(c(c1)C#N)F
• InChI: InChI=1S/C8H5BrFN/c9-4-6-1-2-8(10)7(3-6)5-11/h1-3H,4H2
• InChIKey: GUUKPGIJZYZERR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(bromomethyl)-2-fluorobenzonitrile
• IUPAC Traditional name: 5-(bromomethyl)-2-fluorobenzonitrile
• Synonyms: 3-Cyano-4-fluorobenzyl bromide; 5-(bromomethyl)-2-fluorobenzonitrile

Database IDs

• CAS Number: 180302-35-6
• MDL Number: MFCD03094341
• PubChem SID: 162085170
• PubChem CID: 2773931

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: 16.518776 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44 - 46°C
• Hydrophobicity(logP): 2.5

Safety Information

• Storage Warning: Corrosive/Harmful/Irritant/Lachrymatory/Light Sensitive

Product Information

• Purity: 95%; 98%