3-bromo-5-hydroxybenzoic acid

• ChemBase ID: 140455
• Molecular Formular: C7H5BrO3
• Molecular Mass: 217.0168
• Monoisotopic Mass: 215.94220602
• SMILES: c1c(cc(cc1O)Br)C(=O)O
• Canonical SMILES: Oc1cc(Br)cc(c1)C(=O)O
• InChI: InChI=1S/C7H5BrO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,(H,10,11)
• InChIKey: WGIBEMRBLBGETQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-hydroxybenzoic acid
• IUPAC Traditional name: 3-bromo-5-hydroxybenzoic acid
• Synonyms: 3-Bromo-5-hydroxybenzoic acid; 3-溴-5-羟基苯甲酸

Database IDs

• CAS Number: 140472-69-1
• MDL Number: MFCD06797980
• PubChem SID: 162234699
• PubChem CID: 15735511

CALCULATED PROPERTIES

• Acid pKa: 3.7037885
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.30070662
• LogD (pH = 7.4): -1.2212313
• Log P: 2.096016
• Molar Refractivity: 42.9179 cm^3
• Polarizability: 16.309896 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 237-241 °C

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-50
• Safety Statements: 61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H400
• GHS Precautionary statements: P273-P301 + P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

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

DETAILS

Sigma Aldrich - 686417

Packaging
5 g in glass bottle