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| CAS No.: | 71850-76-5 |
|---|---|
| Name: | 3-[(Chlorocarbonyl)thio]propanoic acid methyl ester |
| Molecular Structure: | |
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| Formula: | C5H7ClO3S |
| Molecular Weight: | 182.63 |
| Synonyms: | 3-[(Chlorocarbonyl)thio]propanoic acid methyl ester |
| Density: | 1.332 g/cm3 |
| Boiling Point: | 234.7 °C at 760 mmHg |
| Flash Point: | 95.7 °C |
| PSA: | 68.67000 |
| LogP: | 1.64150 |
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Specification
This chemical is called Propanoic acid, 3-[(chlorocarbonyl)thio]-, methyl ester, and its IUPAC name is methyl 3-carbonochloridoylsulfanylpropanoate. With the molecular formula of C5H7ClO3S, its molecular weight is 182.63. The CAS registry number of this chemical is 71850-76-5.
Other characteristics of the Propanoic acid, 3-[(chlorocarbonyl)thio]-, methyl ester can be summarised as followings: (1)ACD/LogP: 1.76; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.76; (4)ACD/LogD (pH 7.4): 1.76; (5)ACD/BCF (pH 5.5): 12.76; (6)ACD/BCF (pH 7.4): 12.76; (7)ACD/KOC (pH 5.5): 215.36; (8)ACD/KOC (pH 7.4): 215.36; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 68.67 Å2; (13)Index of Refraction: 1.493; (14)Molar Refractivity: 39.86 cm3; (15)Molar Volume: 137 cm3; (16)Polarizability: 15.8×10-24cm3; (17)Surface Tension: 42.5 dyne/cm; (18)Density: 1.332 g/cm3; (19)Flash Point: 95.7 °C; (20)Enthalpy of Vaporization: 47.14 kJ/mol; (21)Boiling Point: 234.7 °C at 760 mmHg; (22)Vapour Pressure: 0.0522 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(Cl)SCCC(=O)OC
2.InChI: InChI=1/C5H7ClO3S/c1-9-4(7)2-3-10-5(6)8/h2-3H2,1H3
3.InChIKey: GCCIWCGXEOQTLO-UHFFFAOYAG