Basic information
- Name:
Urea,N-(2-chloroethyl)-N'-(4-cyanophenyl)-
- CAS No.:
13908-43-5
- Molecular Structure:
- Formula:
- C10H10ClN3O
- Molecular Weight:
- 223.6589
- Synonyms:
- Urea,1-(2-chloroethyl)-3-(p-cyanophenyl)- (8CI);NSC 78514;
- Density:
- 1.28g/cm3
- Melting Point:
- 145-147°C
- Boiling Point:
- 370.6 °C at 760 mmHg
- Flash Point:
- 177.9 °C
- Hazard Symbols:
Xi
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Specification
The Urea,N-(2-chloroethyl)-N'-(4-cyanophenyl)-, with CAS registry number 13908-43-5, has the systematic name of 1-(2-chloroethyl)-3-(4-cyanophenyl)urea. Besides this, it is also called N-(2-Chloroethyl)-N'-(4-Cyanophenyl)Urea. And the chemical formula of this chemical is C10H10ClN3O.
Physical properties of Urea,N-(2-chloroethyl)-N'-(4-cyanophenyl)-: (1)ACD/LogP: 1.64; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.64; (4)ACD/LogD (pH 7.4): 1.64; (5)ACD/BCF (pH 5.5): 10.33; (6)ACD/BCF (pH 7.4): 10.33; (7)ACD/KOC (pH 5.5): 185.16; (8)ACD/KOC (pH 7.4): 185.15; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 47.34 Å2; (13)Index of Refraction: 1.577; (14)Molar Refractivity: 57.46 cm3; (15)Molar Volume: 173.3 cm3; (16)Polarizability: 22.77×10-24cm3; (17)Surface Tension: 54.9 dyne/cm; (18)Density: 1.28 g/cm3; (19)Flash Point: 177.9 °C; (20)Enthalpy of Vaporization: 61.75 kJ/mol; (21)Boiling Point: 370.6 °C at 760 mmHg; (22)Vapour Pressure: 1.09E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Nc1ccc(C#N)cc1)NCCCl
(2)InChI: InChI=1/C10H10ClN3O/c11-5-6-13-10(15)14-9-3-1-8(7-12)2-4-9/h1-4H,5-6H2,(H2,13,14,15)
(3)InChIKey: DMHSQTUNXMNMTH-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C10H10ClN3O/c11-5-6-13-10(15)14-9-3-1-8(7-12)2-4-9/h1-4H,5-6H2,(H2,13,14,15)
(5)Std. InChIKey: DMHSQTUNXMNMTH-UHFFFAOYSA-N