2-chloro-N-[2-chloro-4-(cyanosulfanyl)phenyl]acetamide

• ChemBase ID: 232704
• Molecular Formular: C9H6Cl2N2OS
• Molecular Mass: 261.12774
• Monoisotopic Mass: 259.95778918
• SMILES: C(#N)Sc1cc(c(NC(=O)CCl)cc1)Cl
• Canonical SMILES: N#CSc1ccc(c(c1)Cl)NC(=O)CCl
• InChI: InChI=1S/C9H6Cl2N2OS/c10-4-9(14)13-8-2-1-6(15-5-12)3-7(8)11/h1-3H,4H2,(H,13,14)
• InChIKey: CGKXKFVZZYQDOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-chloro-4-(cyanosulfanyl)phenyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[2-chloro-4-(cyanosulfanyl)phenyl]acetamide
• Synonyms: 3-chloro-4-[(chloroacetyl)amino]phenyl thiocyanate

Database IDs

• CAS Number: 3082-23-3
• MDL Number: MFCD04619544
• PubChem SID: 164288614
• PubChem CID: 2487669

CALCULATED PROPERTIES

• Acid pKa: 12.037997
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6497443
• LogD (pH = 7.4): 2.649735
• Log P: 2.6497445
• Molar Refractivity: 64.3444 cm^3
• Polarizability: 23.76613 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.308

Product Information

• Purity: 95%