1-(3-amino-2-hydroxyphenyl)ethan-1-one hydrochloride

• ChemBase ID: 160168
• Molecular Formular: C8H10ClNO2
• Molecular Mass: 187.6235
• Monoisotopic Mass: 187.04000625
• SMILES: c1ccc(c(c1C(=O)C)O)N.Cl
• Canonical SMILES: CC(=O)c1cccc(c1O)N.Cl
• InChI: InChI=1S/C8H9NO2.ClH/c1-5(10)6-3-2-4-7(9)8(6)11;/h2-4,11H,9H2,1H3;1H
• InChIKey: BSWMUKIPTBQFPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-amino-2-hydroxyphenyl)ethan-1-one hydrochloride
• IUPAC Traditional name: 1-(3-amino-2-hydroxyphenyl)ethanone hydrochloride
• Synonyms: 2-Acetyl-6-aminophenol Hydrochloride; 1-(3-Amino-2-hydroxyphenyl)ethanone Hydrochloride; 3'-Amino-2'-hydroxy-acetophenone Hydrochloride; 3'-Amino-2'-hydroxyacetophenone Hydrochloride

Database IDs

• CAS Number: 90005-55-3
• PubChem SID: 162254303
• PubChem CID: 459293

CALCULATED PROPERTIES

• Acid pKa: 10.987636
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.043137
• LogD (pH = 7.4): 1.0482229
• Log P: 1.0484021
• Molar Refractivity: 43.1421 cm^3
• Polarizability: 15.81565 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Light Brown Solid
• Melting Point: 156-160°C

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - A611180

Reagent used to prepare Aminophenol derivatives.