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| CAS No.: | 252928-82-8 |
|---|---|
| Name: | 3-(1,3-OXAZOL-5-YL)BENZOIC ACID |
| Molecular Structure: | |
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| Formula: | C10H7NO3 |
| Molecular Weight: | 189.17 |
| Synonyms: | 3-(1,3-Oxazol-5-yl)benzoicacid;3-(Oxazol-5-yl)benzoic acid; |
| Density: | 1.32 g/cm3 |
| Melting Point: | 259-261 |
| Boiling Point: | 414.5 °C at 760 mmHg |
| Flash Point: | 204.5 °C |
| Hazard Symbols: | Xn |
| Risk Codes: | 22 |
| Safety: | 22 |
| PSA: | 63.33000 |
| LogP: | 2.03980 |
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Specification
The CAS registry number of Benzoicacid, 3-(5-oxazolyl)- is 252928-82-8. This chemical's molecular formula is C10H7NO3 and molecular weight is 189.17. What's more, its systematic name is 3-(1,3-Oxazol-5-yl)benzoic acid.
Physical properties about Benzoicacid, 3-(5-oxazolyl)- are: (1)ACD/LogP: 1.74; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.16; (4)ACD/LogD (pH 7.4): -1.24; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 5.56; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 52.33 Å2; (13)Index of Refraction: 1.587; (14)Molar Refractivity: 48.16 cm3; (15)Molar Volume: 143.2 cm3; (16)Polarizability: 19.09×10-24cm3; (17)Surface Tension: 55.4 dyne/cm; (18)Density: 1.32 g/cm3; (19)Flash Point: 204.5 °C; (20)Enthalpy of Vaporization: 70.37 kJ/mol; (21)Boiling Point: 414.5 °C at 760 mmHg; (22)Vapour Pressure: 1.3E-07 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)c1cccc(c1)c2ocnc2
(2) InChI: InChI=1/C10H7NO3/c12-10(13)8-3-1-2-7(4-8)9-5-11-6-14-9/h1-6H,(H,12,13)
(3) InChIKey: GDGXRJDVOKNSCX-UHFFFAOYAN