3-bromo-5-methoxybenzoic acid

• ChemBase ID: 78198
• Molecular Formular: C8H7BrO3
• Molecular Mass: 231.04338
• Monoisotopic Mass: 229.95785608
• SMILES: Brc1cc(cc(c1)C(=O)O)OC
• Canonical SMILES: COc1cc(Br)cc(c1)C(=O)O
• InChI: InChI=1S/C8H7BrO3/c1-12-7-3-5(8(10)11)2-6(9)4-7/h2-4H,1H3,(H,10,11)
• InChIKey: DMXJBCHYVUGXEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-methoxybenzoic acid
• IUPAC Traditional name: 3-bromo-5-methoxybenzoic acid
• Synonyms: 3-Bromo-5-methoxybenzoic acid; 3-Bromo-5-methoxybenzoic acid; 3-Bromo-5-carboxyanisole; 3-Bromo-5-methoxybenzoic acid 99%; 3-溴-5-甲氧基苯甲酸

Database IDs

• CAS Number: 157893-14-6
• MDL Number: MFCD00266858
• PubChem SID: 162043009
• PubChem CID: 4060048

CALCULATED PROPERTIES

• Acid pKa: 3.698644
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4417932
• LogD (pH = 7.4): -1.0641091
• Log P: 2.24191
• Molar Refractivity: 47.4002 cm^3
• Polarizability: 18.162066 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192-193°C

Safety Information

• Storage Warning: Irritant/Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%