(4-bromo-3-methylphenyl)methanamine

• ChemBase ID: 288795
• Molecular Formular: C8H10BrN
• Molecular Mass: 200.0757
• Monoisotopic Mass: 198.99966133
• SMILES: NCc1ccc(Br)c(C)c1
• Canonical SMILES: NCc1ccc(c(c1)C)Br
• InChI: InChI=1S/C8H10BrN/c1-6-4-7(5-10)2-3-8(6)9/h2-4H,5,10H2,1H3
• InChIKey: NUWRMNDFKGVDBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromo-3-methylphenyl)methanamine
• IUPAC Traditional name: (4-bromo-3-methylphenyl)methanamine
• Synonyms: (4-Bromo-3-methylphenyl)methanamine

Database IDs

• CAS Number: 149104-92-7
• PubChem SID: 180674326
• PubChem CID: 21756143

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.6079118
• LogD (pH = 7.4): 0.32155237
• Log P: 2.3811882
• Molar Refractivity: 47.1954 cm^3
• Polarizability: 18.18053 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 96%