CAS No.4022-81-5,1-(4-CHLOROPHENYL)BIGUANIDE HYDROCHLORIDE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	4022-81-5
Name:	1-(4-CHLOROPHENYL)BIGUANIDE HYDROCHLORIDE
Article Data:	6

Formula:	C₈H₁₁Cl₂N₅
Molecular Weight:	248.115
Synonyms:	Biguanide,1-(p-chlorophenyl)-, monohydrochloride (8CI);Imidodicarbonimidic diamide,N-(4-chlorophenyl)-, monohydrochloride (9CI);1-(p-Chlorophenyl)biguanidehydrochloride;1-(p-Chlorophenyl)biguanide monohydrochloride;N-(4-Chlorophenyl)imidodicarbonimidic diamide monohydrochloride;N-p-Chlorophenylbiguanide hydrochloride;
EINECS:	226-155-6
Melting Point:	239-242 °C(lit.)
Boiling Point:	426.4 °C at 760 mmHg
Flash Point:	211.7 °C
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36
PSA:	97.78000
LogP:	3.33540

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Specification

The Imidodicarbonimidicdiamide, N-(4-chlorophenyl)-, hydrochloride (1:1), with the CAS registry number 4022-81-5, is also known as N-(4-Chlorophenyl)imidodicarbonimidic diamide hydrochloride (1:1). It belongs to the product categories of Guanidines; Nitrogen Compounds; Organic Building Blocks. This chemical's molecular formula is C₈H₁₁Cl₂N₅ and molecular weight is 248.11. What's more, its systematic name is 2-(4-chlorophenyl)-1-(diaminomethylidene)guanidine hydrochloride (1:1). It should be sealed and stored in dark, ventilated and dry places.

Physical properties of Imidodicarbonimidicdiamide, N-(4-chlorophenyl)-, hydrochloride (1:1) are: (1)ACD/LogP: 1.29; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -0.7; (4)ACD/LogD (pH 7.4): -0.57; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.21; (8)ACD/KOC (pH 7.4): 1.65; (9)#H bond acceptors: 5; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 34.44 Å²; (13)Flash Point: 211.7 °C; (14)Enthalpy of Vaporization: 68.12 kJ/mol; (15)Boiling Point: 426.4 °C at 760 mmHg; (16)Vapour Pressure: 1.78E-07 mmHg at 25°C.

Uses of Imidodicarbonimidicdiamide, N-(4-chlorophenyl)-, hydrochloride (1:1): it can be used to produce 1-(4-chloro-phenyl)-6-ethyl-6-pentyl-1,6-dihydro-[1,3,5]triazine-2,4-diamine; hydrochloride at the temperature of 20 °C. It will need reagents triethyl orthoacetate, HCl and solvent methanol. The yield is about 64%.

octan-3-one and Imidodicarbonimidicdiamide, N-(4-chlorophenyl)-, hydrochloride (1:1) can be used to produce 1-(4-chloro-phenyl)-6-ethyl-6-pentyl-1,6-dihydro-[1,3,5]triazine-2,4-diamine; hydrochloride

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: Clc1ccc(/N=C(/N=C(\N)N)N)cc1.Cl
(2)InChI: InChI=1/C8H10ClN5.ClH/c9-5-1-3-6(4-2-5)13-8(12)14-7(10)11;/h1-4H,(H6,10,11,12,13,14);1H
(3)InChIKey: NAFSLMFLGYXGIF-UHFFFAOYAQ

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	56mg/kg (56mg/kg)		U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#04062,