5-bromo-2-hydroxy-4-methoxybenzoic acid

• ChemBase ID: 139438
• Molecular Formular: C8H7BrO4
• Molecular Mass: 247.04278
• Monoisotopic Mass: 245.9527707
• SMILES: COc1cc(c(cc1Br)C(=O)O)O
• Canonical SMILES: COc1cc(O)c(cc1Br)C(=O)O
• InChI: InChI=1S/C8H7BrO4/c1-13-7-3-6(10)4(8(11)12)2-5(7)9/h2-3,10H,1H3,(H,11,12)
• InChIKey: KXVQEKFWNOZTQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-hydroxy-4-methoxybenzoic acid
• IUPAC Traditional name: 5-bromo-2-hydroxy-4-methoxybenzoic acid
• Synonyms: 5-Bromo-2-hydroxy-4-methoxybenzoic acid; 5-溴-2-羟基-4-甲氧基苯甲酸

Database IDs

• CAS Number: 98437-41-3
• MDL Number: MFCD05865173
• PubChem SID: 24881476; 162233686
• PubChem CID: 16217459

CALCULATED PROPERTIES

• Acid pKa: 2.937015
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.068722844
• LogD (pH = 7.4): -0.8932654
• Log P: 2.5883448
• Molar Refractivity: 49.3811 cm^3
• Polarizability: 18.882013 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 270-274 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: BrC6H2(OH)(OCH3)CO2H

DETAILS

Sigma Aldrich - 593893

Packaging
5 g in glass bottle