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| CAS No.: | 154212-59-6 |
|---|---|
| Name: | ((5-Thiazolyl)methyl)-(4-nitrophenyl)carbonate hydrochloride |
| Molecular Structure: | |
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| Formula: | C11H8N2O5S.HCl |
| Molecular Weight: | 316.71 |
| Synonyms: | 5-thiazolylmethyl 4-nitrophenylcarbonate, monohydrochloride; |
| EINECS: | 927-365-7 |
| Density: | 1.495g/cm3 at 20℃ |
| PSA: | 113.25000 |
| LogP: | 3.73350 |
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Specification
This chemical is called ((5-Thiazolyl)methyl)-(4-nitrophenyl)carbonate hydrochloride, and its systematic name is 4-nitrophenyl 1,3-thiazol-5-ylmethyl carbonate hydrochloride (1:1). With the molecular formula of C11H8N2O5S.HCl, its molecular weight is 316.71. The CAS registry number of this chemical is 154212-59-6.
Other characteristics of the ((5-Thiazolyl)methyl)-(4-nitrophenyl)carbonate hydrochloride can be summarised as followings: (1)ACD/LogP: 1.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 11; (6)ACD/BCF (pH 7.4): 11; (7)ACD/KOC (pH 5.5): 193; (8)ACD/KOC (pH 7.4): 193; (9)#H bond acceptors: 7; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 122.48 Å2; (13)Flash Point: 253.2 °C; (14)Enthalpy of Vaporization: 77.69 kJ/mol; (15)Boiling Point: 495 °C at 760 mmHg; (16)Vapour Pressure: 3.52E-10 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: Cl.O=C(OCc1cncs1)Oc2ccc(cc2)N(=O)=O
2.InChI: InChI=1/C11H8N2O5S.ClH/c14-11(17-6-10-5-12-7-19-10)18-9-3-1-8(2-4-9)13(15)16;/h1-5,7H,6H2;1H
3.InChIKey: MWQKEJVVWBQIOO-UHFFFAOYAH
4.Std. InChI: InChI=1S/C11H8N2O5S.ClH/c14-11(17-6-10-5-12-7-19-10)18-9-3-1-8(2-4-9)13(15)16;/h1-5,7H,6H2;1H
5.Std. InChIKey: MWQKEJVVWBQIOO-UHFFFAOYSA-N