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| CAS No.: | 68411-16-5 |
|---|---|
| Name: | 2-BUTYNE-1,4-DIOL DIGLYCEROL ETHER |
| Molecular Structure: | |
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| Formula: | C7H11ClO3 |
| Molecular Weight: | 178.6134 |
| Synonyms: | 2-Butyn-1,4-diol, chlorohydrin hydrolyzed ethers; |
| EINECS: | 270-106-1 |
| Boiling Point: | 238 °C at 760 mmHg |
| Flash Point: | 152.2 °C |
| PSA: | 99.38000 |
| LogP: | -2.27060 |
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Specification
The 2-Butyne-1, 4-diol, ethers with epichlorohydrin, hydrolyzed, with the CAS registry number 68411-16-5, is also known as But-2-yne-1,4-diol - 2-(chloromethyl)oxirane (1:1). Its EINECS registry number is 270-106-1. This chemical's molecular formula is C7H11ClO3 and molecular weight is 178.6134. What's more, its IUPAC name is But-2-yne-1, 4-diol; 2-(chloromethyl)oxirane. In addition, this chemical's classification code is TSCA UVCB.
Physical properties about 2-Butyne-1, 4-diol, ethers with epichlorohydrin, hydrolyzed are: (1)ACD/LogP: -1.10; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.1; (4)ACD/LogD (pH 7.4): -1.1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 5.99; (8)ACD/KOC (pH 7.4): 5.99; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 18.46 Å2; (13)Flash Point: 152.2 °C; (14)Enthalpy of Vaporization: 55.19 kJ/mol; (15)Boiling Point: 238 °C at 760 mmHg; (16)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