4-bromo-2-methoxybenzoic acid

• ChemBase ID: 22596
• Molecular Formular: C8H7BrO3
• Molecular Mass: 231.04338
• Monoisotopic Mass: 229.95785608
• SMILES: C(=O)(c1c(cc(cc1)Br)OC)O
• Canonical SMILES: COc1cc(Br)ccc1C(=O)O
• InChI: InChI=1S/C8H7BrO3/c1-12-7-4-5(9)2-3-6(7)8(10)11/h2-4H,1H3,(H,10,11)
• InChIKey: CEZLPETXJOGAKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-methoxybenzoic acid
• IUPAC Traditional name: 4-bromo-2-methoxybenzoic acid
• Synonyms: 4-Bromo-2-methoxybenzoic acid; 4-Bromo-2-methoxybenzoic acid; 5-Bromo-2-carboxyanisole

Database IDs

• CAS Number: 72135-36-5
• MDL Number: MFCD07780665
• PubChem SID: 160985903
• PubChem CID: 13450755

CALCULATED PROPERTIES

• Acid pKa: 3.6898406
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.43328834
• LogD (pH = 7.4): -1.0676279
• Log P: 2.24191
• Molar Refractivity: 47.4002 cm^3
• Polarizability: 18.163849 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C; 155-159 °C; 155-159°C
• Hydrophobicity(logP): 2.496

Safety Information

• Storage Warning: IRRITANT; Toxic/Irritant/Light Sensitive
• European Hazard Symbols: Toxic (T)
• German water hazard class: 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

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C8H7BrO3

DETAILS

Sigma Aldrich - 734802

Packaging
1 g in glass bottle