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Name |
2-Mercaptobenzooxazole-6-carboxylic acid methyl ester |
EINECS | 1312995-182-4 |
CAS No. | 72752-81-9 | Density | 1.394 g/cm3 |
PSA | 91.13000 | LogP | 1.90310 |
Solubility | N/A | Melting Point |
N/A |
Formula | C9H7NO3S | Boiling Point | 330.3 °C at 760 mmHg |
Molecular Weight | 209.225 | Flash Point | 153.6 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
2-Mercapto-6-methoxycarbonylbenzoxazole;Methyl 2-thioxo-2,3-dihydrobenzo[d]oxazole-6-carboxylate; |
Article Data | 8 |
The 2-Mercaptobenzooxazole-6-carboxylic acid methyl ester is an organic compound with the formula C9H7NO3S. The IUPAC name of this chemical is methyl 2-sulfanylidene-3H-1,3-benzoxazole-6-carboxylate. With the CAS registry number 72752-81-9, it is also named as 6-benzoxazolecarboxylic acid, 2-mercapto-, methyl ester.
The other characteristics of 2-Mercaptobenzooxazole-6-carboxylic acid methyl ester can be summarized as: (1)ACD/LogP: 2.71; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.4; (4)ACD/LogD (pH 7.4): ; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 3.46; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2 ; (12)Index of Refraction: 1.645; (13)Molar Refractivity: 54.43 cm3; (14)Molar Volume: 150 cm3; (15)Polarizability: 21.57×10-24 cm3; (16)Surface Tension: 57.1 dyne/cm; (17)Enthalpy of Vaporization: 57.29 kJ/mol; (18)Vapour Pressure: 0.000168 mmHg at 25°C; (19)Rotatable Bond Count: 2; (20)Tautomer Count: 4; (21)Exact Mass: 209.014664; (22)MonoIsotopic Mass: 209.014664; (23)Topological Polar Surface Area: 79.6; (24)Heavy Atom Count: 14; (25)Complexity: 269.
People can use the following data to convert to the molecule structure.
1. SMILES:COC(=O)c1ccc2c(c1)oc(n2)S
2. InChI:InChI=1/C9H7NO3S/c1-12-8(11)5-2-3-6-7(4-5)13-9(14)10-6/h2-4H,1H3,(H,10,14)
3. InChIKey:FMCZQIFKXIGAFL-UHFFFAOYAR
4. Std. InChI:InChI=1S/C9H7NO3S/c1-12-8(11)5-2-3-6-7(4-5)13-9(14)10-6/h2-4H,1H3,(H,10,14)
5. Std. InChIKey:FMCZQIFKXIGAFL-UHFFFAOYSA-N