1-(2-aminophenyl)-2-chloroethan-1-one hydrochloride

• ChemBase ID: 77785
• Molecular Formular: C8H9Cl2NO
• Molecular Mass: 206.06916
• Monoisotopic Mass: 205.00611927
• SMILES: O=C(c1c(cccc1)N)CCl.Cl
• Canonical SMILES: ClCC(=O)c1ccccc1N.Cl
• InChI: InChI=1S/C8H8ClNO.ClH/c9-5-8(11)6-3-1-2-4-7(6)10;/h1-4H,5,10H2;1H
• InChIKey: KVASSYXMKWZHCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminophenyl)-2-chloroethan-1-one hydrochloride
• IUPAC Traditional name: 1-(2-aminophenyl)-2-chloroethanone hydrochloride
• Synonyms: 1-(2-Aminophenyl)-2-chloroethan-1-one hydrochloride; 2-Aminophenacyl chloride hydrochloride

Database IDs

• PubChem SID: 162103893
• PubChem CID: 22148018

CALCULATED PROPERTIES

• Acid pKa: 15.5298395
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8890718
• LogD (pH = 7.4): 1.8893082
• Log P: 1.8893112
• Molar Refractivity: 45.9144 cm^3
• Polarizability: 17.036823 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive