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Name |
Benzeneacetic acid,2-[(2-chloroethyl)thio]ethyl ester |
EINECS | N/A |
CAS No. | 91767-54-3 | Density | 1.191g/cm3 |
PSA | N/A | LogP | N/A |
Solubility | N/A | Melting Point |
N/A |
Formula | C12H15ClO2S | Boiling Point | 381.2 °C at 760 mmHg |
Molecular Weight | 258.769 | Flash Point | 184.4 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
Aceticacid, phenyl-, 2-[(2-chloroethyl)thio]ethyl ester (7CI);NSC 36309; |
The Benzeneacetic acid,2-[(2-chloroethyl)thio]ethyl ester, with CAS registry number 91767-54-3, has the systematic name of 2-[(2-chloroethyl)sulfanyl]ethyl phenylacetate. Besides this, it is also called Aceticacid, phenyl-, 2-[(2-chloroethyl)thio]ethyl ester (7CI). And the chemical formula of this chemical is C12H15ClO2S.
Physical properties of Benzeneacetic acid,2-[(2-chloroethyl)thio]ethyl ester: (1)ACD/LogP: 3.38; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 8; (6)Polar Surface Area: 51.6 Å2; (7)Index of Refraction: 1.547; (8)Molar Refractivity: 68.95 cm3; (9)Molar Volume: 217.1 cm3; (10)Polarizability: 27.33×10-24cm3; (11)Surface Tension: 43.2 dyne/cm; (12)Density: 1.191 g/cm3; (13)Flash Point: 184.4 °C; (14)Enthalpy of Vaporization: 62.95 kJ/mol; (15)Boiling Point: 381.2 °C at 760 mmHg; (16)Vapour Pressure: 5.15E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCCSCCCl)Cc1ccccc1
(2)InChI: InChI=1/C12H15ClO2S/c13-6-8-16-9-7-15-12(14)10-11-4-2-1-3-5-11/h1-5H,6-10H2
(3)InChIKey: SDXCVRJJIAUUCS-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C12H15ClO2S/c13-6-8-16-9-7-15-12(14)10-11-4-2-1-3-5-11/h1-5H,6-10H2
(5)Std. InChIKey: SDXCVRJJIAUUCS-UHFFFAOYSA-N