Name: 6-Chloro-o-acetacetotoluidide
SKU: 91089-62-2

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Basic Information

Molecular Structure:
CAS No.:	91089-62-2
Name:	6-Chloro-o-acetacetotoluidide

Formula:	C₁₁H₁₂ClNO₂
Molecular Weight:	225.67
Synonyms:	o-Acetoacetotoluidide,6'-chloro- (7CI);
Density:	1.247 g/cm³
Boiling Point:	382.6 °C at 760 mmHg
Flash Point:	185.2 °C
PSA:	46.17000
LogP:	2.63900

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Specification

This chemical is called 6-Chloro-o-acetacetotoluidide, and its IUPAC name is N-(2-chloro-6-methylphenyl)-3-oxobutanamide. With the molecular formula of C₁₁H₁₂ClNO₂, its molecular weight is 225.67. The CAS registry number of this chemical is 91089-62-2.

Other characteristics of the 6-Chloro-o-acetacetotoluidide can be summarised as followings: (1)ACD/LogP: 1.51; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.51; (4)ACD/LogD (pH 7.4): 1.5; (5)ACD/BCF (pH 5.5): 8.21; (6)ACD/BCF (pH 7.4): 8.11; (7)ACD/KOC (pH 5.5): 157.09; (8)ACD/KOC (pH 7.4): 155.15; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 46.17 Å²; (13)Index of Refraction: 1.572; (14)Molar Refractivity: 59.54 cm³; (15)Molar Volume: 180.8 cm³; (16)Polarizability: 23.6×10^-24cm³; (17)Surface Tension: 45.2 dyne/cm; (18)Density: 1.247 g/cm³; (19)Flash Point: 185.2 °C; (20)Enthalpy of Vaporization: 63.1 kJ/mol; (21)Boiling Point: 382.6 °C at 760 mmHg; (22)Vapour Pressure: 4.68E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: Clc1cccc(C)c1NC(=O)CC(C)=O
2.InChI: InChI=1/C11H12ClNO2/c1-7-4-3-5-9(12)11(7)13-10(15)6-8(2)14/h3-5H,6H2,1-2H3,(H,13,15)
3.InChIKey: NRVXULLHSFITHB-UHFFFAOYAS