4-amino-3-bromo-5-methylbenzoic acid

• ChemBase ID: 308386
• Molecular Formular: C8H8BrNO2
• Molecular Mass: 230.05862
• Monoisotopic Mass: 228.9738405
• SMILES: c1(C(=O)O)cc(c(c(c1)C)N)Br
• Canonical SMILES: OC(=O)c1cc(C)c(c(c1)Br)N
• InChI: InChI=1S/C8H8BrNO2/c1-4-2-5(8(11)12)3-6(9)7(4)10/h2-3H,10H2,1H3,(H,11,12)
• InChIKey: PVGKGOMPWNLCEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-bromo-5-methylbenzoic acid
• IUPAC Traditional name: 4-amino-3-bromo-5-methylbenzoic acid
• Synonyms: 4-amino-3-bromo-5-methylbenzoic acid

Database IDs

• CAS Number: 860787-42-4
• MDL Number: MFCD05975057

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1389551
• LogD (pH = 7.4): -0.6370145
• Log P: 2.084077
• Molar Refractivity: 50.6786 cm^3
• Polarizability: 18.507885 Å^3
• Polar Surface Area: 63.32 Å^2