3-bromo-4-hydroxybenzoic acid

• ChemBase ID: 142787
• Molecular Formular: C7H5BrO3
• Molecular Mass: 217.0168
• Monoisotopic Mass: 215.94220602
• SMILES: c1cc(c(cc1C(=O)O)Br)O
• Canonical SMILES: OC(=O)c1ccc(c(c1)Br)O
• InChI: InChI=1S/C7H5BrO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,(H,10,11)
• InChIKey: XMEQDAIDOBVHEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-hydroxybenzoic acid
• IUPAC Traditional name: 3-bromo-4-hydroxybenzoic acid
• Synonyms: 3-Bromo-4-hydroxybenzoic acid; 3-bromo-4-hydroxybenzoic acid; 3-溴-4-羟基苯甲酸

Database IDs

• CAS Number: 14348-41-5
• EC Number: 238-299-7
• MDL Number: MFCD00017547
• PubChem SID: 162237013
• PubChem CID: 84368

CALCULATED PROPERTIES

• Acid pKa: 4.24567
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8198833
• LogD (pH = 7.4): -0.952432
• Log P: 2.096016
• Molar Refractivity: 42.9179 cm^3
• Polarizability: 16.315893 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155-160 °C; 165 - 167°C; 176-178°C
• Hydrophobicity(logP): 2.273

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41
• Safety Statements: 26-39
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C7H5BrO3

DETAILS

Sigma Aldrich - 699926

General description
May contain up to 5.0 wt. % water
Packaging
5, 25 g in glass bottle