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82118-18-1

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Basic Information
CAS No.: 82118-18-1
Name: (5-NITRO-2-FURYL)METHYL AMINOMETHANIMIDOTHIOATE HYDROBROMIDE
Article Data: 4
Molecular Structure:
Molecular Structure of 82118-18-1 ((5-NITRO-2-FURYL)METHYL AMINOMETHANIMIDOTHIOATE HYDROBROMIDE)
Formula: C6H8BrN3O3S
Molecular Weight: 282.118
Synonyms: (5-Nitrofuran-2-yl)methyl carbamimidothioate hydrobromide;
Melting Point: 183 °C
Boiling Point: 366.2 °C at 760 mmHg
Flash Point: 175.3 °C
Hazard Symbols: R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.; R36/37/38:Irritating to eyes, respiratory system
Risk Codes:  Xn:Harmful;
">  Xn:Harmful;
PSA: 134.13000
LogP: 3.59580
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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