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3-Chlorothiobenzamide

  • Name 3-Chlorothiobenzamide
  • EINECSN/A
  • CAS No. 2548-79-0
  • Density1.341 g/cm3
  • PSA58.11000
  • LogP2.67450
  • SolubilityN/A
  • Melting Point110 °C
  • FormulaC7H6ClNS
  • Boiling Point289.5 °C at 760 mmHg
  • Molecular Weight171.65
  • Flash Point128.9 °C
  • Transport InformationN/A
  • AppearanceN/A
  • Safety26-36/37
  • Risk Codes22-36-43
  • Molecular Structure
    Molecular Structure of 2548-79-0 (3-CHLORO-THIOBENZAMIDE)
  • Hazard SymbolsXi,Xn
  • SynonymsXi,Xn
  • Article Data19

3-Chlorothiobenzamide Specification

This chemical is called Benzenecarbothioamide, 3-chloro-, and its CAS registry number is 2548-79-0. With the molecular formula of C7H6ClNS, its molecular weight is 171.65.

Other characteristics of the Benzenecarbothioamide, 3-chloro- can be summarised as followings: (1)ACD/LogP: 2.29; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.29; (4)ACD/LogD (pH 7.4): 2.29; (5)ACD/BCF (pH 5.5): 32.17; (6)ACD/BCF (pH 7.4): 32.17; (7)ACD/KOC (pH 5.5): 417.45; (8)ACD/KOC (pH 7.4): 417.46; (9)#H bond acceptors: 1; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 35.33 Å2; (13)Index of Refraction: 1.661; (14)Molar Refractivity: 47.33 cm3; (15)Molar Volume: 127.9 cm3; (16)Polarizability: 18.76×10-24cm3; (17)Surface Tension: 62 dyne/cm; (18)Density: 1.341 g/cm3; (19)Flash Point: 128.9 °C; (20)Enthalpy of Vaporization: 52.88 kJ/mol; (21)Boiling Point: 289.5 °C at 760 mmHg; (22)Vapour Pressure: 0.0022 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: S=C(c1cc(Cl)ccc1)N
2.InChI: InChI=1/C7H6ClNS/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H2,9,10)
3.InChIKey: OQEBJXXIPHYYEG-UHFFFAOYAD

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