3,5-dichlorobenzene-1-carbothioamide

• ChemBase ID: 297142
• Molecular Formular: C7H5Cl2NS
• Molecular Mass: 206.0923
• Monoisotopic Mass: 204.95197553
• SMILES: c1c(cc(cc1Cl)Cl)C(=S)N
• Canonical SMILES: NC(=S)c1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C7H5Cl2NS/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H2,10,11)
• InChIKey: DQYCYBQFAAOJAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichlorobenzene-1-carbothioamide
• IUPAC Traditional name: 3,5-dichlorobenzenecarbothioamide
• Synonyms: 3,5-Dichlorothiobenzamide

Database IDs

• CAS Number: 22179-74-4
• MDL Number: MFCD04973322
• PubChem SID: 180682673
• PubChem CID: 2060896

CALCULATED PROPERTIES

• Acid pKa: 11.758524
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.9218452
• LogD (pH = 7.4): 2.9218621
• Log P: 2.921845
• Molar Refractivity: 52.7369 cm^3
• Polarizability: 20.27827 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-106°C

Safety Information

• Storage Warning: Air Sensitive
• 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%