3,5-dibromo-4-hydroxybenzoic acid

• ChemBase ID: 52361
• Molecular Formular: C7H4Br2O3
• Molecular Mass: 295.91286
• Monoisotopic Mass: 293.85271799
• SMILES: C(=O)(c1cc(c(c(c1)Br)O)Br)O
• Canonical SMILES: OC(=O)c1cc(Br)c(c(c1)Br)O
• InChI: InChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)
• InChIKey: PHWAJJWKNLWZGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dibromo-4-hydroxybenzoic acid
• IUPAC Traditional name: 3,5-dibromo-4-hydroxybenzoate; C7H4br2O3
• Synonyms: 3,5-Dibromo-4-hydroxybenzoic acid; 3,5-Dibromo-4-hydroxybenzoic acid; 3,5-二溴-4-羟基苯甲酸

Database IDs

• CAS Number: 3337-62-0
• EC Number: 222-075-0
• MDL Number: MFCD00002548
• Beilstein Number: 2416147
• PubChem SID: 162057124
• PubChem CID: 76857

CALCULATED PROPERTIES

• Acid pKa: 4.103749
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4421811
• LogD (pH = 7.4): -0.72180223
• Log P: 2.8647687
• Molar Refractivity: 50.5407 cm^3
• Polarizability: 19.4883 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 269-273°C; 271-273°C; 272 - 273°C
• Hydrophobicity(logP): 2.903

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 98%; 98+%