2-bromo-6-methoxybenzoic acid

• ChemBase ID: 50353
• Molecular Formular: C8H7BrO3
• Molecular Mass: 231.04338
• Monoisotopic Mass: 229.95785608
• SMILES: c1(C(=O)O)c(Br)cccc1OC
• Canonical SMILES: COc1cccc(c1C(=O)O)Br
• InChI: InChI=1S/C8H7BrO3/c1-12-6-4-2-3-5(9)7(6)8(10)11/h2-4H,1H3,(H,10,11)
• InChIKey: BNYFDICJYCBPRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-methoxybenzoic acid
• IUPAC Traditional name: 2-bromo-6-methoxybenzoic acid
• Synonyms: 2-Bromo-6-methoxybenzoic acid; 2-Bromo-6-methoxybenzoic acid; 2-溴-6-甲氧基苯甲酸

Database IDs

• CAS Number: 31786-45-5
• MDL Number: MFCD00800732
• PubChem SID: 162055116
• PubChem CID: 11117881

CALCULATED PROPERTIES

• Acid pKa: 2.898407
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.31230214
• LogD (pH = 7.4): -1.2435694
• Log P: 2.24191
• Molar Refractivity: 47.4002 cm^3
• Polarizability: 18.166758 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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%