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p-Nitrobenzylisothiourea hydrobromide

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Name

p-Nitrobenzylisothiourea hydrobromide

EINECS N/A
CAS No. 64039-36-7 Density N/A
PSA 120.99000 LogP 4.00280
Solubility N/A Melting Point 202-203 °C
Formula C8H9N3O2S·BrH Boiling Point 387.7 °C at 760 mmHg
Molecular Weight 292.156 Flash Point 188.3 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 64039-36-7 (3-(4-nitrobenzyl)isothiourea HBr) Hazard Symbols N/A
Synonyms

Carbamimidothioicacid, (4-nitrophenyl)methyl ester, monohydrobromide (9CI);

Article Data 5

p-Nitrobenzylisothiourea hydrobromide Specification

The p-Nitrobenzylisothiourea hydrobromide, with the CAS registry number 64039-36-7, is also known as Carbamimidothioicacid, (4-nitrophenyl)methyl ester, monohydrobromide (9CI). This chemical's molecular formula is C8H9N3O2S·BrH and molecular weight is 292.15. What's more, its systematic name is 4-Nitrobenzyl carbamimidothioate hydrobromide (1:1).

Physical properties of p-Nitrobenzylisothiourea hydrobromide are: (1)ACD/LogP: 1.239; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.68; (4)ACD/LogD (pH 7.4): 0.43; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.37; (8)ACD/KOC (pH 7.4): 17.51; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 86.72 Å2; (13)Flash Point: 188.3 °C; (14)Enthalpy of Vaporization: 63.68 kJ/mol; (15)Boiling Point: 387.7 °C at 760 mmHg; (16)Vapour Pressure: 3.24E-06 mmHg at 25°C.

Uses of p-Nitrobenzylisothiourea hydrobromide: it can be used to produce N-[4-methyl-5-(4-nitro-phenyl)-thiazol-2-yl]-acetamide by heating. It will need reagent pyridine with the reaction time of 15 min. The yield is about 76%.

p-Nitrobenzylisothiourea hydrobromide can be used to produce N-[4-methyl-5-(4-nitro-phenyl)-thiazol-2-yl]-acetamide by heating

You can still convert the following datas into molecular structure:
(1)SMILES: Br.[O-][N+](=O)c1ccc(cc1)CSC(=[N@H])N
(2)Std. InChI: InChI=1S/C8H9N3O2S.BrH/c9-8(10)14-5-6-1-3-7(4-2-6)11(12)13;/h1-4H,5H2,(H3,9,10);1H
(3)Std. InChIKey: LKCKOVQQQIRZIC-UHFFFAOYSA-N

The toxicity data is as follows:  

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 150mg/kg (150mg/kg)   National Technical Information Service. Vol. AD691-490,

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