4-bromo-3-methoxybenzoic acid

• ChemBase ID: 68837
• Molecular Formular: C8H7BrO3
• Molecular Mass: 231.04338
• Monoisotopic Mass: 229.95785608
• SMILES: C(=O)(c1cc(c(cc1)Br)OC)O
• Canonical SMILES: COc1cc(ccc1Br)C(=O)O
• InChI: InChI=1S/C8H7BrO3/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4H,1H3,(H,10,11)
• InChIKey: UEVXVBKBOFGKIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-methoxybenzoic acid
• IUPAC Traditional name: 4-bromo-3-methoxybenzoic acid
• Synonyms: 4-Bromo-3-methoxybenzoic acid; 2-Bromo-5-carboxyanisole; 4-Bromo-3-methoxybenzoic acid 98%

Database IDs

• CAS Number: 56256-14-5
• MDL Number: MFCD08436017
• PubChem SID: 162034567
• PubChem CID: 16215867

CALCULATED PROPERTIES

• Acid pKa: 3.8067744
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.54625714
• LogD (pH = 7.4): -1.0173484
• Log P: 2.24191
• Molar Refractivity: 47.4002 cm^3
• Polarizability: 18.168499 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221-224°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%