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| CAS No.: | 54903-16-1 |
|---|---|
| Name: | 2-Oxo-2,3-dihydro-1,3-benzoxazole-6-carboxylic acid |
| Article Data: | 11 |
| Molecular Structure: | |
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| Formula: | C8H5NO4 |
| Molecular Weight: | 179.132 |
| Synonyms: | 6-Benzoxazolecarboxylic acid, 2,3-dihydro-2-oxo-;2-Oxo-2,3-dihydro-benzooxazole-6-carboxylic acid; |
| EINECS: | 604-604-1 |
| Density: | 1.563 g/cm3 |
| Melting Point: | 309 - 311 °C |
| PSA: | 83.30000 |
| LogP: | 0.81930 |
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- Total:28 Page 1 of 1 1
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Specification
2-Oxo-2,3-dihydro-1,3-benzoxazole-6-carboxylic acid is an organic compound with the formula C8H5NO4, and its systematic name is the same with the product name. With the CAS registry number 54903-16-1, it is also named as 2-Oxo-2,3-dihydro-benzooxazole-6-carboxylic acid. In addition, the molecular weight is 179.13.
Physical properties of 2-Oxo-2,3-dihydro-1,3-benzoxazole-6-carboxylic acid are: (1)ACD/LogP: 0.542; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.99; (4)ACD/LogD (pH 7.4): -2.43; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.38; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 75.63 Å2; (13)Index of Refraction: 1.638; (14)Molar Refractivity: 41.218 cm3; (15)Molar Volume: 114.628 cm3; (16)Polarizability: 16.34×10-24cm3; (17)Surface Tension: 65.91 dyne/cm; (18)Density: 1.563 g/cm3.
You can still convert the following datas into molecular structure:
(1)SMILES: OC(=O)c1ccc2NC(=O)Oc2c1
(2)Std. InChI: InChI=1S/C8H5NO4/c10-7(11)4-1-2-5-6(3-4)13-8(12)9-5/h1-3H,(H,9,12)(H,10,11)
(3)Std. InChIKey: BZRKWTCIDCRBMY-UHFFFAOYSA-N