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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 | Hazard Symbols | N/A | |
Synonyms |
Carbamimidothioicacid, (4-nitrophenyl)methyl ester, monohydrobromide (9CI); |
Article Data | 5 |
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%.
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, |