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77966-46-2

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Basic Information
CAS No.: 77966-46-2
Name: 2-[(3-chloro-2-methylphenyl)amino]-N,N-diethyl-2-oxoethanaminium chloride
Molecular Structure:
Molecular Structure of 77966-46-2 (2-[(3-chloro-2-methylphenyl)amino]-N,N-diethyl-2-oxoethanaminium chloride)
Formula: C13H20Cl2N2O
Molecular Weight: 291.221
Synonyms: Acetanilide, 3-chloro-2-(diethylamino)-2-methyl-, hydrochloride;(3-chloro-2-methyl-phenyl)carbamoylmethyl-diethyl-azanium chloride;3-Chloro-2-(diethylamino)-o-acetotoluidide hydrochloride;C 3037;o-ACETOTOLUIDIDE, 3-CHLORO-2-(DIETHYLAMINO)-, HYDROCHLORIDE;2′-CHLORO-2-(DIETHYLAMINO)-2′-METHYL ACETANILIDE HYDROCHLORIDE;
Boiling Point: 375.8 °C at 760 mmHg
Flash Point: 181.1 °C
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    3′-CHLORO-2-(DIETHYLAMINO)-o-ACETO TOLUIDIDE HYDROCHLORIDE

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  • 3′-CHLORO-2-(DIETHYLAMINO)-o-ACETO TOLUIDIDE HYDROCHLORIDE

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  • [2-(3-chloro-2-methylanilino)-2-oxoethyl]-diethylazanium chloride

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    [2-(3-chloro-2-methylanilino)-2-oxoethyl]-diethylazanium chloride

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Specification

The 3'-Chloro-2-(diethylamino)-o-aceto toluidide hydrochloride, with CAS registry number 77966-46-2, has the systematic name of 2-[(3-chloro-2-methylphenyl)amino]-N,N-diethyl-2-oxoethanaminium chloride. And its classification codes are Drug / Therapeutic Agent, Skin / Eye Irritant.

Physical properties of 3'-Chloro-2-(diethylamino)-o-aceto toluidide hydrochloride: (1)ACD/LogP: 2.62; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.18; (4)ACD/LogD (pH 7.4): 1.89; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 10.61; (7)ACD/KOC (pH 5.5): 2.29; (8)ACD/KOC (pH 7.4): 116.51; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 20.31 Å2; (13)Enthalpy of Vaporization: 62.33 kJ/mol; (14)Vapour Pressure: 7.6E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [Cl-].Clc1cccc(NC(=O)C[NH+](CC)CC)c1C
(2)InChI: InChI=1/C13H19ClN2O.ClH/c1-4-16(5-2)9-13(17)15-12-8-6-7-11(14)10(12)3;/h6-8H,4-5,9H2,1-3H3,(H,15,17);1H
(3)InChIKey: QUHMNMSROUSUOR-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C13H19ClN2O.ClH/c1-4-16(5-2)9-13(17)15-12-8-6-7-11(14)10(12)3;/h6-8H,4-5,9H2,1-3H3,(H,15,17);1H
(5)Std. InChIKey: QUHMNMSROUSUOR-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 200mg/kg (200mg/kg)   Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 49, Pg. 80, 1960.
mouse LD50 subcutaneous 375mg/kg (375mg/kg)   Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 49, Pg. 80, 1960.
rat LD50 intraperitoneal 245mg/kg (245mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 8, Pg. 270, 1958.