2-bromo-4,5-dimethoxybenzoic acid

• ChemBase ID: 6580
• Molecular Formular: C9H9BrO4
• Molecular Mass: 261.06936
• Monoisotopic Mass: 259.96842077
• SMILES: C(=O)(O)c1c(Br)cc(c(c1)OC)OC
• Canonical SMILES: COc1cc(C(=O)O)c(cc1OC)Br
• InChI: InChI=1S/C9H9BrO4/c1-13-7-3-5(9(11)12)6(10)4-8(7)14-2/h3-4H,1-2H3,(H,11,12)
• InChIKey: HWFCHCRFQWEFMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4,5-dimethoxybenzoic acid
• IUPAC Traditional name: 2-bromo-4,5-dimethoxybenzoic acid
• Synonyms: 2-Bromo-4,5-dimethoxybenzoic acid; NSC 10074; 6-Bromoveratric acid; 2-Bromo-4,5-dimethoxybenzoic acid; 6-溴藜芦酸; 2-溴-4,5-二甲氧基苯甲酸

Database IDs

• CAS Number: 6286-46-0
• MDL Number: MFCD00017542
• PubChem SID: 24867641; 160969887
• PubChem CID: 222963

CALCULATED PROPERTIES

• Acid pKa: 3.3270926
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.07287549
• LogD (pH = 7.4): -1.3359814
• Log P: 2.0842388
• Molar Refractivity: 53.8634 cm^3
• Polarizability: 20.730688 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: Off-White Solid
• Melting Point: 175-177°C; 188-190 °C(lit.); 190-193°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• 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: 98%
• Linear Formula: BrC6H2(OCH3)2CO2H

DETAILS

Sigma Aldrich - 441074

Packaging
1, 5 g in glass bottle