3-bromo-5-(methoxycarbonyl)benzoic acid

• ChemBase ID: 286729
• Molecular Formular: C9H7BrO4
• Molecular Mass: 259.05348
• Monoisotopic Mass: 257.9527707
• SMILES: COC(=O)c1cc(cc(Br)c1)C(=O)O
• Canonical SMILES: COC(=O)c1cc(Br)cc(c1)C(=O)O
• InChI: InChI=1S/C9H7BrO4/c1-14-9(13)6-2-5(8(11)12)3-7(10)4-6/h2-4H,1H3,(H,11,12)
• InChIKey: QIXJVAGZPJKDGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-(methoxycarbonyl)benzoic acid
• IUPAC Traditional name: 3-bromo-5-(methoxycarbonyl)benzoic acid
• Synonyms: 3-Bromo-5-(methoxycarbonyl)benzoic acid

Database IDs

• CAS Number: 161796-10-7
• PubChem SID: 180672260
• PubChem CID: 22593641

CALCULATED PROPERTIES

• Acid pKa: 3.7070863
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6110978
• LogD (pH = 7.4): -0.8995462
• Log P: 2.4030583
• Molar Refractivity: 52.9623 cm^3
• Polarizability: 20.141788 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%