3-bromo-4-(methoxycarbonyl)benzoic acid

• ChemBase ID: 292472
• Molecular Formular: C9H7BrO4
• Molecular Mass: 259.05348
• Monoisotopic Mass: 257.9527707
• SMILES: COC(=O)c1c(Br)cc(cc1)C(=O)O
• Canonical SMILES: COC(=O)c1ccc(cc1Br)C(=O)O
• InChI: InChI=1S/C9H7BrO4/c1-14-9(13)6-3-2-5(8(11)12)4-7(6)10/h2-4H,1H3,(H,11,12)
• InChIKey: ZJGOZXACDNCTSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-(methoxycarbonyl)benzoic acid
• IUPAC Traditional name: 3-bromo-4-(methoxycarbonyl)benzoic acid
• Synonyms: 3-Bromo-4-(methoxycarbonyl)benzoic acid

Database IDs

• CAS Number: 264272-63-1
• PubChem SID: 180678003
• PubChem CID: 18673026

CALCULATED PROPERTIES

• Acid pKa: 3.4886909
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4005137
• LogD (pH = 7.4): -0.97567374
• Log P: 2.4030583
• Molar Refractivity: 52.9623 cm^3
• Polarizability: 20.145077 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%