2-bromo-5-methoxy-4-methylbenzoic acid

• ChemBase ID: 61853
• Molecular Formular: C9H9BrO3
• Molecular Mass: 245.06996
• Monoisotopic Mass: 243.97350615
• SMILES: c1(cc(c(cc1Br)C)OC)C(=O)O
• Canonical SMILES: COc1cc(C(=O)O)c(cc1C)Br
• InChI: InChI=1S/C9H9BrO3/c1-5-3-7(10)6(9(11)12)4-8(5)13-2/h3-4H,1-2H3,(H,11,12)
• InChIKey: BFPGCWOVXJFKPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-methoxy-4-methylbenzoic acid
• IUPAC Traditional name: 2-bromo-5-methoxy-4-methylbenzoic acid
• Synonyms: 2-Bromo-5-methoxy-4-methylbenzoic acid

Database IDs

• CAS Number: 61809-40-3
• MDL Number: MFCD20921580
• PubChem SID: 162027592
• PubChem CID: 291678

CALCULATED PROPERTIES

• Acid pKa: 3.2410033
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5166434
• LogD (pH = 7.4): -0.68261284
• Log P: 2.7553315
• Molar Refractivity: 52.4414 cm^3
• Polarizability: 19.894527 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191 °C; 189-191°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%