Urea,N-(2-chloroethyl)-N'-[4-(methylthio)phenyl]- supplier

Name
N-(2-CHLOROETHYL)-N'-[4-(METHYLSULFANYL)PHENYL]UREA
EINECS
CAS No. 13908-50-4
Article Data2
CAS DataBase
Density 1.26g/cm³
Solubility
Melting Point 130-131°C
Formula C₁₀H₁₃ClN₂OS
Boiling Point 363 °C at 760 mmHg
Molecular Weight 244.745
Flash Point 173.3 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols Xi
Synonyms NSC 98652;Urea,1-(2-chloroethyl)-3-[p-(methylthio)phenyl]- (8CI);
PSA 66.43000
LogP 3.23270

Urea,N-(2-chloroethyl)-N'-[4-(methylthio)phenyl]- 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

Product Name

N-(2-CHLOROETHYL)-N'-[4-(METHYLSULFANYL)PHENYL]UREA

Urea,N-(2-chloroethyl)-N'-[4-(methylthio)phenyl]- Specification

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