3-bromo-4-methoxybenzoic acid

• ChemBase ID: 6948
• Molecular Formular: C8H7BrO3
• Molecular Mass: 231.04338
• Monoisotopic Mass: 229.95785608
• SMILES: O=C(O)c1cc(Br)c(OC)cc1
• Canonical SMILES: COc1ccc(cc1Br)C(=O)O
• InChI: InChI=1S/C8H7BrO3/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4H,1H3,(H,10,11)
• InChIKey: BBPZABXVRBFWGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-methoxybenzoic acid
• IUPAC Traditional name: 3-bromo-4-methoxybenzoic acid
• Synonyms: 3-Bromo-4-methoxybenzoic acid; 2-Bromo-4-carboxyanisole; 3-Bromo-p-anisic acid; 3-Bromo-4-methoxybenzoic acid; 3-溴对茴香酸; 3-溴-4-甲氧基苯甲酸

Database IDs

• CAS Number: 99-58-1
• EC Number: 202-768-4
• MDL Number: MFCD00020295
• Beilstein Number: 2087585
• PubChem SID: 24880234; 160970255
• PubChem CID: 66836

CALCULATED PROPERTIES

• Acid pKa: 4.2332425
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9546338
• LogD (pH = 7.4): -0.76865447
• Log P: 2.24191
• Molar Refractivity: 47.4002 cm^3
• Polarizability: 18.168198 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216-217°C; 217-222°C; 220-222 °C(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 96%; 98%; 98+%
• Linear Formula: BrC6H3(OCH3)CO2H

DETAILS

Sigma Aldrich - 565385

Packaging
5 g in glass bottle