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68876-96-0

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Basic Information
CAS No.: 68876-96-0
Name: But-2-yne-1,4-diol 2-(chloromethyl)oxirane
Molecular Structure:
Molecular Structure of 68876-96-0 (But-2-yne-1,4-diol 2-(chloromethyl)oxirane)
Formula: C7H11ClO3
Molecular Weight: 178.6134
Synonyms: 2-Butyne-1,4-diol, reaction products with epichlorohydrin;2-Butyn-1,4-diol, epichlorohydrin ethers;BEH(Reaction products of butynediol with epichlorohydrin);but-2-yne-1,4-diol - 2-(chloromethyl)oxirane (1:1);
EINECS: 272-537-0
Density: 1.18~1.21g/cm3 (20°)
Boiling Point: 238 °C at 760 mmHg
Flash Point: 152.2 °C
Solubility: PH值7-8（在水溶液中）
Appearance: Yellow viscous Liquid
PSA: 52.99000
LogP: -0.40160
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Specification

The CAS register number of But-2-yne-1,4-diol 2-(chloromethyl)oxirane is 68876-96-0. It also can be called as but-2-yne-1,4-diol - 2-(chloromethyl)oxirane (1:1) and the IUPAC name about this chemical is but-2-yne-1,4-diol; 2-(chloromethyl)oxirane. The molecular formula about this chemical is C7H11ClO3 and molecular weight is 178.61. Classification code about this chemical is TSCA UVCB.

Physical properties about But-2-yne-1,4-diol 2-(chloromethyl)oxirane are: (1)ACD/LogP: -1.10; (2)ACD/LogD (pH 5.5): -1.1; (3)ACD/LogD (pH 7.4): -1.1; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 5.99; (7)ACD/KOC (pH 7.4): 5.99; (8)#H bond acceptors: 2; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 18.46Å2; (12)Flash Point: 152.2 °C; (13)Enthalpy of Vaporization: 55.19 kJ/mol; (14)Boiling Point: 238 °C at 760 mmHg; (15)Vapour Pressure: 0.00773 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: ClCC1OC1.C(#CCO)CO
(2)InChI: InChI=1/C4H6O2.C3H5ClO/c5-3-1-2-4-6;4-1-3-2-5-3/h5-6H,3-4H2;3H,1-2H2
(3)InChIKey: NHNWEVUXQTXHJI-UHFFFAOYAO
(4)Std. InChI: InChI=1S/C4H6O2.C3H5ClO/c5-3-1-2-4-6;4-1-3-2-5-3/h5-6H,3-4H2;3H,1-2H2
(5)Std. InChIKey: NHNWEVUXQTXHJI-UHFFFAOYSA-N