2-bromo-5-methoxybenzoic acid

• ChemBase ID: 85592
• Molecular Formular: C8H7BrO3
• Molecular Mass: 231.04338
• Monoisotopic Mass: 229.95785608
• SMILES: O=C(c1c(ccc(c1)OC)Br)O
• Canonical SMILES: COc1ccc(c(c1)C(=O)O)Br
• InChI: InChI=1S/C8H7BrO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)
• InChIKey: ODHJOROUCITYNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-methoxybenzoic acid
• IUPAC Traditional name: 2-bromo-5-methoxybenzoic acid
• Synonyms: 2-Bromo-5-methoxybenzoic acid; 2-Bromo-5-methoxybenzoic acid; 6-Bromo-m-anisic acid; 2-溴-5-甲氧基苯甲酸

Database IDs

• CAS Number: 22921-68-2
• EC Number: 245-329-2
• MDL Number: MFCD00020214
• Beilstein Number: 639763
• PubChem SID: 162072708; 24863642
• PubChem CID: 89906

CALCULATED PROPERTIES

• Acid pKa: 3.0145295
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.20740607
• LogD (pH = 7.4): -1.2309316
• Log P: 2.24191
• Molar Refractivity: 47.4002 cm^3
• Polarizability: 18.164494 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155-160°C; 156-160°C; 157-159 °C(lit.)

Safety Information

• Storage Warning: Irritant/Light Sensitive
• 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: 98%; 98+%
• Linear Formula: BrC6H3(OCH3)CO2H

DETAILS

Sigma Aldrich - 384003

Packaging
5 g in glass bottle

REFERENCES

• Reaction of the potassium salt with the potassium salt of sarcosine in the presence of copper powder is the first step in the synthesis of an indole derivative: J. Heterocycl. Chem., 24, 811 (1987):