2,4,6-tribromo-3-hydroxybenzoic acid

• ChemBase ID: 6660
• Molecular Formular: C7H3Br3O3
• Molecular Mass: 374.80892
• Monoisotopic Mass: 371.76322996
• SMILES: c1(c(c(c(cc1Br)Br)O)Br)C(=O)O
• Canonical SMILES: OC(=O)c1c(Br)cc(c(c1Br)O)Br
• InChI: InChI=1S/C7H3Br3O3/c8-2-1-3(9)6(11)5(10)4(2)7(12)13/h1,11H,(H,12,13)
• InChIKey: YDBHVMTTYXWHLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-tribromo-3-hydroxybenzoic acid
• IUPAC Traditional name: 2,4,6-tribromo-3-hydroxybenzoic acid
• Synonyms: 3-Hydroxy-2,4,6-tribromobenzoic acid; 3-Hydroxy-2,4,6-tribromobenzoic acid; 2,4,6-Tribromo-3-hydroxybenzoic acid; 2,4,6-Tribromo-3-hydroxybenzoic acid; 2,4,6-Tribromo-3-hydroxybenzoic acid; 3-Hydroxy-2,4,6-tribromobenzoic acid; 3-羟基-2,4,6-三溴苯甲酸; 2,4,6-三溴-3-羟基苯甲酸; 3-羟基-2,4,6-三溴苯甲酸

Database IDs

• CAS Number: 14348-40-4
• MDL Number: MFCD00055557
• Beilstein Number: 2844497
• PubChem SID: 24867517; 160969967
• PubChem CID: 151915

CALCULATED PROPERTIES

• Acid pKa: 2.1458478
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.45474893
• LogD (pH = 7.4): -0.8688407
• Log P: 3.6335213
• Molar Refractivity: 58.1635 cm^3
• Polarizability: 22.72298 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144-149°C; 145-148 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 22-36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: HC6Br3(OH)CO2H

DETAILS

Sigma Aldrich - 439533

Packaging
5 g in glass bottle