(4-bromo-2-fluorophenyl)methanamine

• ChemBase ID: 100505
• Molecular Formular: C7H7BrFN
• Molecular Mass: 204.0395832
• Monoisotopic Mass: 202.97458945
• SMILES: NCc1c(cc(cc1)Br)F
• Canonical SMILES: NCc1ccc(cc1F)Br
• InChI: InChI=1S/C7H7BrFN/c8-6-2-1-5(4-10)7(9)3-6/h1-3H,4,10H2
• InChIKey: RLTFBWCBGIZCDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromo-2-fluorophenyl)methanamine
• IUPAC Traditional name: (4-bromo-2-fluorophenyl)methanamine
• Synonyms: 4-Bromo-2-fluorobenzylamine; 2-Fluoro-4-bromobenzyl amine; 4-Bromo-2-fluorobenzyl amine

Database IDs

• CAS Number: 112734-22-2
• MDL Number: MFCD00153076
• PubChem SID: 162086317
• PubChem CID: 3770848

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.8872388
• LogD (pH = 7.4): 0.44434863
• Log P: 2.0104687
• Molar Refractivity: 42.3706 cm^3
• Polarizability: 16.249374 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%