2-amino-1-(3,4-dichlorophenyl)ethan-1-one

• ChemBase ID: 113101
• Molecular Formular: C8H7Cl2NO
• Molecular Mass: 204.05328
• Monoisotopic Mass: 202.99046921
• SMILES: c1(cc(c(cc1)Cl)Cl)C(=O)CN
• Canonical SMILES: NCC(=O)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C8H7Cl2NO/c9-6-2-1-5(3-7(6)10)8(12)4-11/h1-3H,4,11H2
• InChIKey: JDUXXGSLDNSUNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(3,4-dichlorophenyl)ethan-1-one
• IUPAC Traditional name: 2-amino-1-(3,4-dichlorophenyl)ethanone
• Synonyms: 2-amino-1-(3,4-dichlorophenyl)ethanone hydrochloride

Database IDs

• MDL Number: MFCD00193094
• PubChem SID: 162097599
• PubChem CID: 2303531

CALCULATED PROPERTIES

• Acid pKa: 18.117973
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.05233516
• LogD (pH = 7.4): 1.5704753
• Log P: 1.8148528
• Molar Refractivity: 49.4301 cm^3
• Polarizability: 19.402336 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.936

Product Information

• Purity: 95+%
• Salt Data: HCl