2-(2,3-dichlorophenyl)ethanethioamide

• ChemBase ID: 297246
• Molecular Formular: C8H7Cl2NS
• Molecular Mass: 220.11888
• Monoisotopic Mass: 218.96762559
• SMILES: c1cc(c(c(c1)Cl)Cl)CC(=S)N
• Canonical SMILES: NC(=S)Cc1cccc(c1Cl)Cl
• InChI: InChI=1S/C8H7Cl2NS/c9-6-3-1-2-5(8(6)10)4-7(11)12/h1-3H,4H2,(H2,11,12)
• InChIKey: CQISWWFJLHJASS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dichlorophenyl)ethanethioamide
• IUPAC Traditional name: 2-(2,3-dichlorophenyl)ethanethioamide
• Synonyms: 2-(2,3-Dichlorophenyl)thioacetamide

Database IDs

• CAS Number: 65183-01-9
• MDL Number: MFCD09757550
• PubChem SID: 180682777
• PubChem CID: 21883016

CALCULATED PROPERTIES

• Acid pKa: 12.595379
• 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: 22.341469 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162-166°C

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• 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%