3,4-dichlorobenzene-1-carbothioamide

• ChemBase ID: 52226
• Molecular Formular: C7H5Cl2NS
• Molecular Mass: 206.0923
• Monoisotopic Mass: 204.95197553
• SMILES: C(=S)(c1ccc(c(c1)Cl)Cl)N
• Canonical SMILES: NC(=S)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C7H5Cl2NS/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H2,10,11)
• InChIKey: FLRBZGVTWSWQNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dichlorobenzene-1-carbothioamide
• IUPAC Traditional name: 3,4-dichlorobenzenecarbothioamide
• Synonyms: 3,4-dichlorobenzene-1-carbothioamide; 3,4-Dichlorothiobenzamide; 3,4-Dichlorothiobenzamide

Database IDs

• CAS Number: 22179-73-3
• MDL Number: MFCD04973321
• PubChem SID: 162056989
• PubChem CID: 2060895

CALCULATED PROPERTIES

• Acid pKa: 12.006758
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.9218452
• LogD (pH = 7.4): 2.9218547
• Log P: 2.921845
• Molar Refractivity: 52.7369 cm^3
• Polarizability: 20.305712 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C; 138-142°C
• Hydrophobicity(logP): 3.083

Safety Information

• Storage Warning: Air Sensitive; IRRITANT
• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A

Product Information

• Purity: 95%; 97%; 98%