4-bromo-3,5-dimethoxybenzoic acid

• ChemBase ID: 75190
• Molecular Formular: C9H9BrO4
• Molecular Mass: 261.06936
• Monoisotopic Mass: 259.96842077
• SMILES: Brc1c(cc(cc1OC)C(=O)O)OC
• Canonical SMILES: COc1cc(cc(c1Br)OC)C(=O)O
• InChI: InChI=1S/C9H9BrO4/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4H,1-2H3,(H,11,12)
• InChIKey: JNFZULSIYYVRJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3,5-dimethoxybenzoic acid
• IUPAC Traditional name: 4-bromo-3,5-dimethoxybenzoic acid
• Synonyms: 4-Bromo-3,5-dimethoxybenzoic acid; 4-Bromo-3,5-dimethoxybenzoic acid; 4-溴-3,5-二甲氧基苯甲酸

Database IDs

• CAS Number: 56518-42-4
• MDL Number: MFCD01632140
• PubChem SID: 24881008; 162040108
• PubChem CID: 2774026

CALCULATED PROPERTIES

• Acid pKa: 3.5705943
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.16052623
• LogD (pH = 7.4): -1.2688376
• Log P: 2.0842388
• Molar Refractivity: 53.8634 cm^3
• Polarizability: 20.74055 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 254-258 °C(lit.); 254-258°C
• Hydrophobicity(logP): 2.436

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• 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
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 97%; 98%
• Contains: 150 ppm BHT
• Linear Formula: BrC6H2(OCH3)2CO2H

DETAILS

Sigma Aldrich - 579718

Packaging
5, 25 g in glass bottle