4-aminobenzene-1,2-diol hydrobromide

• ChemBase ID: 294448
• Molecular Formular: C6H8BrNO2
• Molecular Mass: 206.03722
• Monoisotopic Mass: 204.9738405
• SMILES: Oc1ccc(N)cc1O.Br
• Canonical SMILES: Nc1ccc(c(c1)O)O.Br
• InChI: InChI=1S/C6H7NO2.BrH/c7-4-1-2-5(8)6(9)3-4;/h1-3,8-9H,7H2;1H
• InChIKey: CMAHPMGEFWJMCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-aminobenzene-1,2-diol hydrobromide
• IUPAC Traditional name: 4-aminobenzene-1,2-diol hydrobromide
• Synonyms: 4-Aminobenzene-1,2-diol hydrobromide

Database IDs

• CAS Number: 158627-59-9
• MDL Number: MFCD08166278
• PubChem SID: 180679979
• PubChem CID: 42614270

CALCULATED PROPERTIES

• Acid pKa: 9.777915
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.42861822
• LogD (pH = 7.4): 0.53377926
• Log P: 0.53718925
• Molar Refractivity: 34.7202 cm^3
• Polarizability: 12.692087 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%