5-bromo-2,4-dihydroxybenzoic acid

• ChemBase ID: 106756
• Molecular Formular: C7H5BrO4
• Molecular Mass: 233.0162
• Monoisotopic Mass: 231.93712064
• SMILES: OC(=O)c1cc(Br)c(O)cc1O
• Canonical SMILES: OC(=O)c1cc(Br)c(cc1O)O
• InChI: InChI=1S/C7H5BrO4/c8-4-1-3(7(11)12)5(9)2-6(4)10/h1-2,9-10H,(H,11,12)
• InChIKey: ZRBCISXJLHZOMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2,4-dihydroxybenzoic acid
• IUPAC Traditional name: 5-bromo-2,4-dihydroxybenzoic acid
• Synonyms: 5-Bromo-beta-resorcylic acid; 5-Bromo-2,4-dihydroxybenzoic acid; 5-BROMO-2,4-DIHYDROXYBENZOIC ACID; 5-溴-2,4-二羟基苯酸

Database IDs

• CAS Number: 7355-22-8
• EC Number: 230-881-9
• MDL Number: MFCD00002452
• Beilstein Number: 2967526
• PubChem SID: 162087705
• PubChem CID: 81814

CALCULATED PROPERTIES

• Acid pKa: 2.9504473
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.065495804
• LogD (pH = 7.4): -1.0734667
• Log P: 2.4424508
• Molar Refractivity: 44.8988 cm^3
• Polarizability: 17.038702 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 205°C dec.

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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%

DETAILS

MP Biomedicals - 05201319

MP Biomedicals Rare Chemical collection