CAS No.64039-36-7,3-(4-nitrobenzyl)isothiourea HBr Suppliers

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Basic Information

Molecular Structure:
CAS No.:	64039-36-7
Name:	3-(4-nitrobenzyl)isothiourea HBr
Article Data:	5

Formula:	C₈H₉N₃O₂S·BrH
Molecular Weight:	292.156
Synonyms:	Carbamimidothioicacid, (4-nitrophenyl)methyl ester, monohydrobromide (9CI);
Melting Point:	202-203 °C
Boiling Point:	387.7 °C at 760 mmHg
Flash Point:	188.3 °C
PSA:	120.99000
LogP:	4.00280

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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,