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116681-70-0

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Basic Information
CAS No.: 116681-70-0
Name: N-(2-CHLORO-4-PYRIDINYL)-N'-(1-METHYLETHYL)-UREA
Molecular Structure:
Molecular Structure of 116681-70-0 (N-(2-CHLORO-4-PYRIDINYL)-N'-(1-METHYLETHYL)-UREA)
Formula: C9H12ClN3O
Molecular Weight: 213.667
Synonyms: N-(2-Chloro-4-pyridinyl)-N'-(1-methylethyl)-urea;
Density: 1.257 g/cm3
Boiling Point: 312.2 °C at 760 mmHg
Flash Point: 142.6 °C
PSA: 54.02000
LogP: 2.72880
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Specification

The Urea,N-(2-chloro-4-pyridinyl)-N'-(1-methylethyl)-, with the CAS registry number of 116681-70-0, is also known as N-(2-Chloro-4-pyridinyl)-N'-(1-methylethyl)-urea. Its molecular formula is C9H12ClN3O and molecular weight is 213.66. What's more, its systematic name is 1-(2-Chloropyridin-4-yl)-3-(1-methylethyl)urea.

Physical properties about the Urea,N-(2-chloro-4-pyridinyl)-N'-(1-methylethyl)- are: (1)ACD/LogP: 2.61; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.61; (4)ACD/LogD (pH 7.4): 2.61; (5)ACD/BCF (pH 5.5): 56.93; (6)ACD/BCF (pH 7.4): 56.94; (7)ACD/KOC (pH 5.5): 628.17; (8)ACD/KOC (pH 7.4): 628.24; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 54.02 Å2; (13)Index of Refraction: 1.577; (14)Molar Refractivity: 56.33 cm3; (15)Molar Volume: 169.8 cm3; (16)Surface Tension: 47.4 dyne/cm; (17)Density: 1.257 g/cm3; (18)Flash Point: 142.6 °C; (19)Enthalpy of Vaporization: 55.32 kJ/mol; (20)Boiling Point: 312.2 °C at 760 mmHg; (21)Vapour Pressure: 0.000536 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Clc1cc(NC(=O)NC(C)C)ccn1
(2) InChI: InChI=1/C9H12ClN3O/c1-6(2)12-9(14)13-7-3-4-11-8(10)5-7/h3-6H,1-2H3,(H2,11,12,13,14)
(3) InChIKey: IKOOJCAAVHUJIV-UHFFFAOYAO