2-chloro-N-[1-(3,4-dichlorophenyl)ethyl]acetamide

• ChemBase ID: 235827
• Molecular Formular: C10H10Cl3NO
• Molecular Mass: 266.5515
• Monoisotopic Mass: 264.98279699
• SMILES: N(C(=O)CCl)C(c1cc(c(cc1)Cl)Cl)C
• Canonical SMILES: ClCC(=O)NC(c1ccc(c(c1)Cl)Cl)C
• InChI: InChI=1S/C10H10Cl3NO/c1-6(14-10(15)5-11)7-2-3-8(12)9(13)4-7/h2-4,6H,5H2,1H3,(H,14,15)
• InChIKey: IGSLPFRVZBFLCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[1-(3,4-dichlorophenyl)ethyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[1-(3,4-dichlorophenyl)ethyl]acetamide
• Synonyms: 2-chloro-N-[1-(3,4-dichlorophenyl)ethyl]acetamide

Database IDs

• CAS Number: 90793-96-7
• MDL Number: MFCD06357837
• PubChem SID: 164291737
• PubChem CID: 3686662

CALCULATED PROPERTIES

• Acid pKa: 10.312723
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.079863
• LogD (pH = 7.4): 3.0793989
• Log P: 3.079869
• Molar Refractivity: 62.7568 cm^3
• Polarizability: 24.588467 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.178

Product Information

• Purity: 95%