2-amino-1-(2,4-dichlorophenyl)ethan-1-one hydrochloride

• ChemBase ID: 52957
• Molecular Formular: C8H8Cl3NO
• Molecular Mass: 240.51422
• Monoisotopic Mass: 238.96714692
• SMILES: C(=O)(CN)c1c(cc(cc1)Cl)Cl.Cl
• Canonical SMILES: NCC(=O)c1ccc(cc1Cl)Cl.Cl
• InChI: InChI=1S/C8H7Cl2NO.ClH/c9-5-1-2-6(7(10)3-5)8(12)4-11;/h1-3H,4,11H2;1H
• InChIKey: RJCPEUKXHFGBSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(2,4-dichlorophenyl)ethan-1-one hydrochloride
• IUPAC Traditional name: 2-amino-1-(2,4-dichlorophenyl)ethanone hydrochloride
• Synonyms: 2-Amino-1-(2,4-dichlorophenyl)ethanone hydrochloride; 2-Amino-2',4'-dichloroacetophenone hydrochloride; 2-Amino-1-(2,4-dichlorophenyl)ethan-1-one hydrochloride; 2,4-Dichlorophenacylamine hydrochloride 98+%

Database IDs

• CAS Number: 313553-17-2; 65146-54-5
• MDL Number: MFCD00219529
• PubChem SID: 162057720
• PubChem CID: 17901763

CALCULATED PROPERTIES

• Acid pKa: 17.74179
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.09958223
• LogD (pH = 7.4): 1.5915405
• Log P: 1.8148528
• Molar Refractivity: 49.4301 cm^3
• Polarizability: 19.389862 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 96%