4-bromo-3,5-dihydroxybenzoic acid

• ChemBase ID: 75188
• Molecular Formular: C7H5BrO4
• Molecular Mass: 233.0162
• Monoisotopic Mass: 231.93712064
• SMILES: Oc1cc(cc(c1Br)O)C(=O)O
• Canonical SMILES: OC(=O)c1cc(O)c(c(c1)O)Br
• InChI: InChI=1S/C7H5BrO4/c8-6-4(9)1-3(7(11)12)2-5(6)10/h1-2,9-10H,(H,11,12)
• InChIKey: NUTRHYYFCDEALP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3,5-dihydroxybenzoic acid
• IUPAC Traditional name: 4-bromo-3,5-dihydroxybenzoic acid
• Synonyms: 4-Bromo-3,5-dihydroxybenzoic acid; 4-Bromo-3,5-dihydroxybenzoic acid; 4-Bromo-α-resorcylic Acid; 4-Bromo-3,5-dihydroxybenzoic Acid; 4-Bromo-3,5-resorcylic Acid; 4-溴-3,5-二羟基苯甲酸

Database IDs

• CAS Number: 16534-12-6
• EC Number: 240-606-4
• MDL Number: MFCD00002513
• Beilstein Number: 2368265
• PubChem SID: 162040106; 24855721
• PubChem CID: 86023

CALCULATED PROPERTIES

• Acid pKa: 3.580665
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.12303139
• LogD (pH = 7.4): -1.6661049
• Log P: 1.7924507
• Molar Refractivity: 44.8988 cm^3
• Polarizability: 17.043863 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 268-272°C; 268-276°C; 274-276 °C(lit.)

Safety Information

• Storage Warning: Irritant/Light Sensitive; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98+%; 99%
• Linear Formula: BrC6H2(OH)2CO2H

DETAILS

Sigma Aldrich - 260096

Packaging
25 g in glass bottle

Toronto Research Chemicals - B684110

Fundamental chemical building block for organic synthesis.