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71672-89-4

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Basic Information
CAS No.: 71672-89-4
Name: 1,1,1-trihydroxyethyl isocyanate
Molecular Structure:
Molecular Structure of 71672-89-4 (1,1,1-trihydroxyethyl isocyanate)
Formula: C3H5NO4
Molecular Weight: 119.0761
Synonyms: 1,1,1-Trihydroxyethyl isocyanate;2-isocyanatoethane-1,1,1-triol;
EINECS: 275-824-9
Density: 1.49±0.1 g/cm3(Predicted)
Melting Point: 135-136oC
Boiling Point: 202.7±40.0 °C(Predicted)
PSA: 90.12000
LogP: -2.04710
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Specification

The 1,1,1-Ethanetriol,2-isocyanato-, with the CAS registry number 71672-89-4 and EINECS registry number 275-824-9, has the IUPAC name of 2-isocyanatoethane-1,1,1-triol. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C3H5NO4.

The characteristics of 1,1,1-Ethanetriol,2-isocyanato- are as followings: (1)XLogP3-AA -1; (2)H-Bond Donor 3; (3)H-Bond Acceptor 5; (4)Rotatable Bond Count 2; (5)Exact Mass 119.021858; (6)MonoIsotopic Mass: 119.021858; (7)Topological Polar Surface Area: 90.1; (8)Heavy Atom Count: 8; (9)Formal Charge: 0; (10)Complexity: 109; (11)Isotope Atom Count: 0; (12)Defined Atom StereoCenter Count: 0; (13)Undefined Atom StereoCenter Count: 0; (14)Defined Bond StereoCenter Count: 0; (15)Undefined Bond StereoCenter Count: 0; (16)Covalently-Bonded Unit Count: 1; (17)Feature 3D Acceptor Count: 4; (18)Feature 3D Donor Count: 3; (19)Effective Rotor Count: 2; (20)Conformer Sampling RMSD: 0.4; (21)CID Conformer Count: 7.  

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: C(C(O)(O)O)N=C=O
(2)InChI: InChI=1S/C3H5NO4/c5-2-4-1-3(6,7)8/h6-8H,1H2
(3)InChIKey: JVUBSYFKKSKWSO-UHFFFAOYSA-N