Molecular Structure of (1-Hydroxy-2,2,2-trichloroethyl)urea (CAS NO. 2000-40-0):
IUPAC Name: (2,2,2-Trichloro-1-hydroxyethyl)urea
Molecular Formula: C3H5Cl3N2O2
Molecular Weight: 207.443000 g/mol
XLogP3-AA: 0.3
H-Bond Donor: 3
H-Bond Acceptor: 2
Canonical SMILES: C(C(Cl)(Cl)Cl)(NC(=O)N)O
InChI: InChI=1S/C3H5Cl3N2O2/c4-3(5,6)1(9)8-2(7)10/h1,9H,(H3,7,8,10)
InChIKey: VPENXVZFNXARIV-UHFFFAOYSA-N
Index of Refraction: 1.566
Molar Refractivity: 39.11 cm3
Molar Volume: 119.7 cm3
Surface Tension: 63.5 dyne/cm
Density: 1.732 g/cm3
Flash Point: 120.5 °C
Enthalpy of Vaporization: 59.68 kJ/mol
Boiling Point: 275.6 °C at 760 mmHg
Vapour Pressure: 0.000632 mmHg at 25 °C
Water Solubility: 9113 mg/L at 25 °C
BRN of (1-Hydroxy-2,2,2-trichloroethyl)urea (CAS NO. 2000-40-0): 1769275
1. | ipr-mus LD :>500 mg/kg | CBCCT* “Summary Tables of Biological Tests“ National Research Council Chemical-Biological Coordination Center. 4 (1952),323. |
Moderately toxic by intraperitoneal route. When heated to decomposition it emits toxic vapors of NOx and Cl−.
(1-Hydroxy-2,2,2-trichloroethyl)urea with cas registry number of 2000-40-0 is also named as 1-03-00-00027 (Beilstein Handbook Reference) ; AI3-02192 ; Chloralurea ; Monochloralurea ; Trichloro-ethylol-urea ; Urea, (1-hydroxy-2,2,2-trichloroethyl)- ; Urea, (2,2,2-trichloro-1-hydroxyethyl)- .
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