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Carbamimidothioic acid,(5-nitro-2-furanyl)methyl ester, monohydrobromide (9CI)

  • Name Carbamimidothioic acid,(5-nitro-2-furanyl)methyl ester, monohydrobromide (9CI)
  • EINECSN/A
  • CAS No. 82118-18-1
  • DensityN/A
  • PSA134.13000
  • LogP3.59580
  • SolubilityN/A
  • Melting Point183 °C
  • FormulaC6H8BrN3O3S
  • Boiling Point366.2 °C at 760 mmHg
  • Molecular Weight282.118
  • Flash Point175.3 °C
  • Transport InformationN/A
  • AppearanceN/A
  • Safety
  • Risk Codes Xn:Harmful;
  • Molecular Structure
    Molecular Structure of 82118-18-1 ((5-NITRO-2-FURYL)METHYL AMINOMETHANIMIDOTHIOATE HYDROBROMIDE)
  • Hazard SymbolsR20/21/22:Harmful by inhalation, in contact with skin and if swallowed.; R36/37/38:Irritating to eyes, respiratory system
  • SynonymsR20/21/22:Harmful by inhalation, in contact with skin and if swallowed.; R36/37/38:Irritating to eyes, respiratory system
  • Article Data4

Carbamimidothioic acid,(5-nitro-2-furanyl)methyl ester, monohydrobromide (9CI) Specification

The Carbamimidothioic acid,(5-nitro-2-furanyl)methyl ester, monohydrobromide (9CI), with the CAS registry number 82118-18-1, is also known as (5-Nitrofuran-2-yl)methyl imidothiocarbamate hydrobromide. This chemical's molecular formula is C6H8BrN3O3S and molecular weight is 282.12. What's more, its IUPAC name is called (5-Nitrofuran-2-yl)methyl carbamimidothioate hydrobromide.

Physical properties about Carbamimidothioic acid,(5-nitro-2-furanyl)methyl ester, monohydrobromide (9CI) are: (1)ACD/LogP: 0.07; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 3.2; (7)#H bond acceptors: 6; (8)#H bond donors: 3; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 99.86 Å2; (11)Flash Point: 175.3 °C; (12)Enthalpy of Vaporization: 61.26 kJ/mol; (13)Boiling Point: 366.2 °C at 760 mmHg; (14)Vapour Pressure: 1.48E-05 mmHg at 25 °C; (15)Melting Point: 183 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=[N+]([O-])c1oc(cc1)CSC(=[N@H])N.Br
(2) InChI: InChI=1/C6H7N3O3S.BrH/c7-6(8)13-3-4-1-2-5(12-4)9(10)11;/h1-2H,3H2,(H3,7,8);1H
(3) InChIKey: NTIKNUAJKOAYOO-UHFFFAOYAF

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