4-bromo-2-hydroxybenzoic acid

• ChemBase ID: 52281
• Molecular Formular: C7H5BrO3
• Molecular Mass: 217.0168
• Monoisotopic Mass: 215.94220602
• SMILES: C(=O)(c1c(cc(cc1)Br)O)O
• Canonical SMILES: Brc1ccc(c(c1)O)C(=O)O
• InChI: InChI=1S/C7H5BrO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11)
• InChIKey: FYAKLZKQJDBBKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-hydroxybenzoic acid
• IUPAC Traditional name: 4-bromo-2-hydroxybenzoic acid
• Synonyms: 4-Bromo-2-hydroxybenzoic acid; 4-Bromo-2-hydroxybenzoic acid; 4-Bromosalicylic acid; 4-Bromo-2-hydroxybenzoic acid 98%; 4-溴水杨酸; 4-溴-2-羟基苯甲酸

Database IDs

• CAS Number: 1666-28-0
• MDL Number: MFCD06797970
• PubChem SID: 162057044
• PubChem CID: 268737

CALCULATED PROPERTIES

• Acid pKa: 2.7523015
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.06397436
• LogD (pH = 7.4): -0.75158256
• Log P: 2.746016
• Molar Refractivity: 42.9179 cm^3
• Polarizability: 16.31161 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214°C; 216-217 °C; 216-217°C
• Hydrophobicity(logP): 3.079

Safety Information

• Storage Warning: IRRITANT; Toxic/Light Sensitive
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-52/53
• Safety Statements: 61
• TSCA Listed: false
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

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

DETAILS

Sigma Aldrich - 716421

Packaging
5 g in glass bottle