3-bromo-2,6-dimethoxybenzoic acid

• ChemBase ID: 79144
• Molecular Formular: C9H9BrO4
• Molecular Mass: 261.06936
• Monoisotopic Mass: 259.96842077
• SMILES: O=C(c1c(c(ccc1OC)Br)OC)O
• Canonical SMILES: COc1ccc(c(c1C(=O)O)OC)Br
• InChI: InChI=1S/C9H9BrO4/c1-13-6-4-3-5(10)8(14-2)7(6)9(11)12/h3-4H,1-2H3,(H,11,12)
• InChIKey: CUQANLQRQJHIQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2,6-dimethoxybenzoic acid
• IUPAC Traditional name: 3-bromo-2,6-dimethoxybenzoic acid
• Synonyms: 3-Bromo-2,6-dimethoxybenzoic acid; 3-Bromo-2,6-dimethoxybenzoic acid; 3-溴-2,6-二甲氧基苯甲酸

Database IDs

• CAS Number: 73219-89-3
• MDL Number: MFCD00052933
• PubChem SID: 162043907
• PubChem CID: 2774744

CALCULATED PROPERTIES

• Acid pKa: 3.2290485
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.16572365
• LogD (pH = 7.4): -1.3559519
• Log P: 2.0842388
• Molar Refractivity: 53.8634 cm^3
• Polarizability: 20.73767 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144-148°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• 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

Product Information

• Purity: 97%; 98%