Name: AMINO[(3,4-DICHLOROBENZYL)SULFANYL]METHANIMINIUM CHLORIDE
SKU: 22816-60-0

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Basic Information

Molecular Structure:
CAS No.:	22816-60-0
Name:	AMINO[(3,4-DICHLOROBENZYL)SULFANYL]METHANIMINIUM CHLORIDE
Article Data:	5

Formula:	C₈H₉Cl₃N₂S
Molecular Weight:	271.598
Synonyms:	Carbamimidothioicacid, (3,4-dichlorophenyl)methyl ester, monohydrochloride (9CI);Pseudourea,2-(3,4-dichlorobenzyl)-2-thio-, hydrochloride (7CI);Pseudourea,2-(3,4-dichlorobenzyl)-2-thio-, monohydrochloride (8CI);S-(3,4-Dichlorobenzyl)thiouronium chloride;
Density:	1.47 g/cm³
Melting Point:	210 °C
Boiling Point:	347.7 °C at 760 mmHg
Flash Point:	164.1 °C
Hazard Symbols:	Xn
Risk Codes:	22
PSA:	75.17000
LogP:	4.72210

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Specification

The Carbamimidothioic acid,(3,4-dichlorophenyl)methyl ester, hydrochloride (1:1) is an organic compound with the formula C₈H₉Cl₃N₂S. The IUPAC name of this chemical is (3,4-dichlorophenyl)methyl carbamimidothioate hydrochloride. With the CAS registry number 22816-60-0, it is also named as {amino[(3,4-dichlorobenzyl)thio]methylidene}ammonium chloride.

Physical properties about Carbamimidothioic acid,(3,4-dichlorophenyl)methyl ester, hydrochloride (1:1) are: (1)ACD/LogP: 2.57; (2)ACD/LogD (pH 5.5): 0.65; (3)ACD/LogD (pH 7.4): 1.74; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 7.84; (6)ACD/KOC (pH 5.5): 7.19; (7)ACD/KOC (pH 7.4): 88.12; (8)#H bond acceptors: 2; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 31.55 Å²; (12)Flash Point: 164.1 °C; (13)Enthalpy of Vaporization: 59.2 kJ/mol; (14)Boiling Point: 347.7 °C at 760 mmHg; (15)Vapour Pressure: 5.3E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [Cl-].Clc1ccc(cc1Cl)CS/C(=[NH2+])N
(2)InChI: InChI=1/C8H8Cl2N2S.ClH/c9-6-2-1-5(3-7(6)10)4-13-8(11)12;/h1-3H,4H2,(H3,11,12);1H
(3)InChIKey: VBJNMXMOMSWRDV-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C8H8Cl2N2S.ClH/c9-6-2-1-5(3-7(6)10)4-13-8(11)12;/h1-3H,4H2,(H3,11,12);1H
(5)Std. InChIKey: VBJNMXMOMSWRDV-UHFFFAOYSA-N