Basic information
- Name:
Urea,N-(2-chloroethyl)-N'-[4-(methylthio)phenyl]-
- CAS No.:
13908-50-4
- Molecular Structure:
![Molecular Structure of 13908-50-4 (Urea,N-(2-chloroethyl)-N'-[4-(methylthio)phenyl]-)](http://www.lookchem.com/300w/2010/074/13908-50-4.jpg)
- Formula:
- C10H13ClN2OS
- Molecular Weight:
- 244.74102
- Synonyms:
- NSC 98652;Urea,1-(2-chloroethyl)-3-[p-(methylthio)phenyl]- (8CI);
- Density:
- 1.26g/cm3
- Melting Point:
- 130-131°C
- Boiling Point:
- 363 °C at 760 mmHg
- Flash Point:
- 173.3 °C
- Hazard Symbols:
Xi
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Specification
The Urea,N-(2-chloroethyl)-N'-[4-(methylthio)phenyl]-, with CAS registry number 13908-50-4, belongs to the following product category: Phenyls & Phenyl-Het. It has the systematic name of 1-(2-chloroethyl)-3-[4-(methylsulfanyl)phenyl]urea. Besides this, it is also called N-(2-Chloroethyl)-N'-[4-(Methylsulfanyl)phenyl]Urea. And the chemical formula of this chemical is C10H13ClN2OS.
Physical properties of Urea,N-(2-chloroethyl)-N'-[4-(methylthio)phenyl]-: (1)ACD/LogP: 2.09; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.09; (4)ACD/LogD (pH 7.4): 2.09; (5)ACD/BCF (pH 5.5): 22.96; (6)ACD/BCF (pH 7.4): 22.96; (7)ACD/KOC (pH 5.5): 327.95; (8)ACD/KOC (pH 7.4): 327.93; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 48.85 Å2; (13)Index of Refraction: 1.592; (14)Molar Refractivity: 65.53 cm3; (15)Molar Volume: 193.6 cm3; (16)Polarizability: 25.97×10-24cm3; (17)Surface Tension: 50 dyne/cm; (18)Density: 1.26 g/cm3; (19)Flash Point: 173.3 °C; (20)Enthalpy of Vaporization: 60.9 kJ/mol; (21)Boiling Point: 363 °C at 760 mmHg; (22)Vapour Pressure: 1.86E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: ClCCNC(=O)Nc1ccc(SC)cc1
(2)InChI: InChI=1/C10H13ClN2OS/c1-15-9-4-2-8(3-5-9)13-10(14)12-7-6-11/h2-5H,6-7H2,1H3,(H2,12,13,14)
(3)InChIKey: WUXUKJIIFCCPFH-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C10H13ClN2OS/c1-15-9-4-2-8(3-5-9)13-10(14)12-7-6-11/h2-5H,6-7H2,1H3,(H2,12,13,14)
(5)Std. InChIKey: WUXUKJIIFCCPFH-UHFFFAOYSA-N