5-bromo-2-methoxybenzoic acid

• ChemBase ID: 21835
• Molecular Formular: C8H7BrO3
• Molecular Mass: 231.04338
• Monoisotopic Mass: 229.95785608
• SMILES: c1(C(=O)O)c(ccc(c1)Br)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)Br
• InChI: InChI=1S/C8H7BrO3/c1-12-7-3-2-5(9)4-6(7)8(10)11/h2-4H,1H3,(H,10,11)
• InChIKey: JFDUXZIRWBYBAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 2476-35-9
• MDL Number: MFCD00093713
• PubChem SID: 160985142
• PubChem CID: 881739

CALCULATED PROPERTIES

• Acid pKa: 3.570331
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3179435
• LogD (pH = 7.4): -1.1112542
• Log P: 2.24191
• Molar Refractivity: 47.4002 cm^3
• Polarizability: 18.163748 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C; 118-122 °C
• Hydrophobicity(logP): 2.496

Safety Information

• Storage Warning: IRRITANT
• 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
• TSCA Listed: false
• 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%; 95+%; 97%
• Empirical Formula (Hill Notation): C8H7BrO3

DETAILS

Sigma Aldrich - 694789

Packaging
1, 5 g in glass bottle