5-bromo-2,4-dimethoxybenzoic acid

• ChemBase ID: 139481
• Molecular Formular: C9H9BrO4
• Molecular Mass: 261.06936
• Monoisotopic Mass: 259.96842077
• SMILES: COc1cc(c(cc1C(=O)O)Br)OC
• Canonical SMILES: COc1cc(OC)c(cc1C(=O)O)Br
• InChI: InChI=1S/C9H9BrO4/c1-13-7-4-8(14-2)6(10)3-5(7)9(11)12/h3-4H,1-2H3,(H,11,12)
• InChIKey: WOPJFSQYDOHZMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2,4-dimethoxybenzoic acid
• IUPAC Traditional name: 5-bromo-2,4-dimethoxybenzoic acid
• Synonyms: 5-Bromo-2,4-dimethoxybenzoic acid; 5-溴-2,4-二甲氧基苯甲酸

Database IDs

• CAS Number: 32246-20-1
• MDL Number: MFCD05865172
• PubChem SID: 24881471; 162233729
• PubChem CID: 13505097

CALCULATED PROPERTIES

• Acid pKa: 3.87551
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.45493022
• LogD (pH = 7.4): -1.1418327
• Log P: 2.0842388
• Molar Refractivity: 53.8634 cm^3
• Polarizability: 20.735245 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198-202 °C(lit.)

Safety Information

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

Product Information

• Purity: 97%
• Linear Formula: BrC6H2(OCH3)2CO2H

DETAILS

Sigma Aldrich - 593788

Packaging
5 g in glass bottle