4-bromo-3,5-dihydroxybenzamide

• ChemBase ID: 112192
• Molecular Formular: C7H6BrNO3
• Molecular Mass: 232.03144
• Monoisotopic Mass: 230.95310506
• SMILES: NC(=O)c1cc(O)c(Br)c(O)c1
• Canonical SMILES: NC(=O)c1cc(O)c(c(c1)O)Br
• InChI: InChI=1S/C7H6BrNO3/c8-6-4(10)1-3(7(9)12)2-5(6)11/h1-2,10-11H,(H2,9,12)
• InChIKey: GCNIEGHLVCGBRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3,5-dihydroxybenzamide
• IUPAC Traditional name: 4-bromo-3,5-dihydroxybenzamide
• Synonyms: 4-BROMO-3,5-DIHYDROXYBENZAMIDE; 4-Bromo-3,5-dihydroxybenzamide; 4-溴-3,5-二羟基苯甲酰胺

Database IDs

• CAS Number: 13429-12-4
• EC Number: 236-548-4
• MDL Number: MFCD00017131
• PubChem SID: 162098142
• PubChem CID: 83438

CALCULATED PROPERTIES

• Acid pKa: 7.219264
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.9773559
• LogD (pH = 7.4): 0.5767522
• Log P: 0.9855081
• Molar Refractivity: 46.721 cm^3
• Polarizability: 17.478983 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

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: 97%

DETAILS

MP Biomedicals - 05222867

MP Biomedicals Rare Chemical collection