6-bromo-3-methoxy-2-methylbenzoic acid

• ChemBase ID: 61852
• Molecular Formular: C9H9BrO3
• Molecular Mass: 245.06996
• Monoisotopic Mass: 243.97350615
• SMILES: c1(c(c(ccc1Br)OC)C)C(=O)O
• Canonical SMILES: COc1ccc(c(c1C)C(=O)O)Br
• InChI: InChI=1S/C9H9BrO3/c1-5-7(13-2)4-3-6(10)8(5)9(11)12/h3-4H,1-2H3,(H,11,12)
• InChIKey: YCCRLMJCFUNZNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-3-methoxy-2-methylbenzoic acid
• IUPAC Traditional name: 6-bromo-3-methoxy-2-methylbenzoic acid
• Synonyms: 6-Bromo-3-methoxy-2-methylbenzoic acid

Database IDs

• CAS Number: 55289-17-3
• MDL Number: MFCD16658652
• PubChem SID: 162027591
• PubChem CID: 20317559

CALCULATED PROPERTIES

• Acid pKa: 2.9329574
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.23205979
• LogD (pH = 7.4): -0.7266976
• Log P: 2.7553315
• Molar Refractivity: 52.4414 cm^3
• Polarizability: 19.895454 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98 °C; 96-98°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%