(3-bromo-2-fluorophenyl)methanamine

• ChemBase ID: 288642
• Molecular Formular: C7H7BrFN
• Molecular Mass: 204.0395832
• Monoisotopic Mass: 202.97458945
• SMILES: NCc1cccc(Br)c1F
• Canonical SMILES: NCc1cccc(c1F)Br
• InChI: InChI=1S/C7H7BrFN/c8-6-3-1-2-5(4-10)7(6)9/h1-3H,4,10H2
• InChIKey: BAFXXIVSWGQMMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromo-2-fluorophenyl)methanamine
• IUPAC Traditional name: (3-bromo-2-fluorophenyl)methanamine
• Synonyms: (3-Bromo-2-fluorophenyl)methanamine

Database IDs

• CAS Number: 261723-28-8
• PubChem SID: 180674173
• PubChem CID: 12084140

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.8758828
• LogD (pH = 7.4): 0.48289517
• Log P: 2.0104687
• Molar Refractivity: 42.3706 cm^3
• Polarizability: 16.255873 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%