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| CAS No.: | 706789-07-3 |
|---|---|
| Name: | 2-Chlorooxazole-4-carboxylic acid |
| Molecular Structure: | |
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| Formula: | C4H2ClNO3 |
| Molecular Weight: | 147.518 |
| Synonyms: | 2-Chlorooxazole-4-carboxylicacid; |
| Density: | 1.640g/cm3 |
| Boiling Point: | 345.804 °C at 760 mmHg |
| Flash Point: | 162.937 °C |
| PSA: | 63.33000 |
| LogP: | 1.02620 |
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- Total:34 Page 1 of 1 1
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Specification
The 2-Chlorooxazole-4-carboxylic acid, with cas registry number 706789-07-3, has the systematic name of 2-chlorooxazole-4-carboxylic acid. And its IUPAC name is 2-chloro-1,3-oxazole-4-carboxylic acid. Besides this, it is also called 4-oxazolecarboxylic acid, 2-chloro-.
Physical properties about this chemical are: (1)ACD/LogP: 0.92; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 4; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 63.33 Å2; (11)Index of Refraction: 1.546; (12)Molar Refractivity: 28.469 cm3; (13)Molar Volume: 89.932 cm3; (14)Polarizability: 11.286×10-24cm3; (15)Surface Tension: 63.031 dyne/cm; (16)Enthalpy of Vaporization: 62.256 kJ/mol; (17)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: c1c(nc(o1)Cl)C(=O)O
(2)InChI: InChI=1/C4H2ClNO3/c5-4-6-2(1-9-4)3(7)8/h1H,(H,7,8)
(3)InChIKey: AFZJELJKFJSQGN-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C4H2ClNO3/c5-4-6-2(1-9-4)3(7)8/h1H,(H,7,8)
(5)Std. InChIKey: AFZJELJKFJSQGN-UHFFFAOYSA-N