2-(2,4-dichlorophenyl)ethanethioamide

• ChemBase ID: 296280
• Molecular Formular: C8H7Cl2NS
• Molecular Mass: 220.11888
• Monoisotopic Mass: 218.96762559
• SMILES: c1cc(c(cc1Cl)Cl)CC(=S)N
• Canonical SMILES: NC(=S)Cc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C8H7Cl2NS/c9-6-2-1-5(3-8(11)12)7(10)4-6/h1-2,4H,3H2,(H2,11,12)
• InChIKey: TVLNFSUEBAEIKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dichlorophenyl)ethanethioamide
• IUPAC Traditional name: 2-(2,4-dichlorophenyl)ethanethioamide
• Synonyms: 2-(2,4-Dichlorophenyl)thioacetamide; 2-(2,4-二氯苯基)硫代乙酰胺

Database IDs

• CAS Number: 883946-62-1
• EC Number: None
• MDL Number: MFCD01313630
• PubChem SID: 180681811
• PubChem CID: 2747171

CALCULATED PROPERTIES

• Acid pKa: 12.588621
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.9020104
• LogD (pH = 7.4): 2.9020128
• Log P: 2.9020104
• Molar Refractivity: 56.7883 cm^3
• Polarizability: 22.313017 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151-155°C

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 97%