(5-bromo-2,3-difluorophenyl)methanamine

• ChemBase ID: 812305
• Molecular Formular: C7H6BrF2N
• Molecular Mass: 222.0300464
• Monoisotopic Mass: 220.96516764
• SMILES: C(c1c(c(cc(c1)Br)F)F)N
• Canonical SMILES: NCc1cc(Br)cc(c1F)F
• InChI: InChI=1S/C7H6BrF2N/c8-5-1-4(3-11)7(10)6(9)2-5/h1-2H,3,11H2
• InChIKey: MXMVBKWCJOEYTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-bromo-2,3-difluorophenyl)methanamine
• IUPAC Traditional name: (5-bromo-2,3-difluorophenyl)methanamine
• Synonyms: 5-BROMO-2,3-DIFLUOROBENZYL AMINE

Database IDs

• CAS Number: 887585-92-4

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.68786466
• LogD (pH = 7.4): 0.7582117
• Log P: 2.1531708
• Molar Refractivity: 42.587 cm^3
• Polarizability: 16.131851 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%