3-bromo-2-methoxybenzoic acid

• ChemBase ID: 87681
• Molecular Formular: C8H7BrO3
• Molecular Mass: 231.04338
• Monoisotopic Mass: 229.95785608
• SMILES: O(c1c(cccc1Br)C(=O)O)C
• Canonical SMILES: COc1c(Br)cccc1C(=O)O
• InChI: InChI=1S/C8H7BrO3/c1-12-7-5(8(10)11)3-2-4-6(7)9/h2-4H,1H3,(H,10,11)
• InChIKey: PIBPHOFXQUUPTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-methoxybenzoic acid
• IUPAC Traditional name: 3-bromo-2-methoxybenzoic acid
• Synonyms: 3-bromo-2-methoxybenzoic acid; 3-Bromo-2-methoxybenzoic acid; 3-BROMOANISIC ACID; 3-Bromoanisic acid; 3-Bromo-2-methoxybenzoic acid 97%; 3-溴-2-甲氧基苯甲酸

Database IDs

• CAS Number: 101084-39-3; 99-58-1
• MDL Number: MFCD00045840
• PubChem SID: 162074721
• PubChem CID: 253598

CALCULATED PROPERTIES

• Acid pKa: 3.5841324
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.33124885
• LogD (pH = 7.4): -1.106601
• Log P: 2.24191
• Molar Refractivity: 47.4002 cm^3
• Polarizability: 18.170662 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119-123 °C; 121-123°C
• Hydrophobicity(logP): 2.266

Safety Information

• Storage Warning: Toxic
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25
• Safety Statements: 45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C8H7BrO3

DETAILS

Sigma Aldrich - 694436

Packaging
1, 5 g in glass bottle