5-bromo-2,4-dihydroxybenzoic acid hydrate

• ChemBase ID: 147117
• Molecular Formular: C7H7BrO5
• Molecular Mass: 251.03148
• Monoisotopic Mass: 249.94768532
• SMILES: c1c(c(cc(c1Br)O)O)C(=O)O.O
• Canonical SMILES: OC(=O)c1cc(Br)c(cc1O)O.O
• InChI: InChI=1S/C7H5BrO4.H2O/c8-4-1-3(7(11)12)5(9)2-6(4)10;/h1-2,9-10H,(H,11,12);1H2
• InChIKey: MRIKDYLDHHINRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2,4-dihydroxybenzoic acid hydrate
• IUPAC Traditional name: 5-bromo-2,4-dihydroxybenzoic acid hydrate
• Synonyms: 5-Bromo-2,4-dihydroxybenzoic acid monohydrate; 5-溴-2,4-二羟基苯甲酸 一水合物

Database IDs

• CAS Number: 160348-98-1
• MDL Number: MFCD00149094
• PubChem SID: 24855094; 162241308
• PubChem CID: 16211702

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: 209-210 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36-52
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Purity: 98%
• Linear Formula: BrC6H2(OH)2CO2H · H2O

DETAILS

Sigma Aldrich - 251011

Packaging
5 g in glass bottle