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| CAS No.: | 1133-77-3 |
|---|---|
| Name: | 1-PHENYL-1H-PYRAZOLE-5-CARBOXYLIC ACID |
| Molecular Structure: | |
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| Formula: | C10H8N2O2 |
| Molecular Weight: | 188.186 |
| Synonyms: | Pyrazole-5-carboxylicacid, 1-phenyl- (6CI,7CI,8CI);1-Phenyl-5-pyrazolecarboxylic acid;2-Phenyl-2H-pyrazole-3-carboxylic acid; |
| Density: | 1.28 g/cm3 |
| Melting Point: | 182 °C |
| Boiling Point: | 379.6 °C at 760 mmHg |
| Flash Point: | 183.4 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | Xi:Irritant; ">  Xi:Irritant; |
| PSA: | 55.12000 |
| LogP: | 1.57050 |
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Specification
The 1H-Pyrazole-5-carboxylicacid, 1-phenyl-, with the CAS registry number of 1133-77-3, is also known as 1-Phenyl-1H-pyrazole-5-carboxylic acid. This chemical's molecular formula is C10H8N2O2 and molecular weight is 188.18. What's more, its IUPAC name is 2-Phenylpyrazole-3-carboxylic acid. In addition, this chemical may cause inflammation to the skin or other mucous membranes.
Physical properties about 1H-Pyrazole-5-carboxylicacid, 1-phenyl- are: (1)ACD/LogP: 1.79; (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: 2; (10)Polar Surface Area: 44.12 Å2; (11)Index of Refraction: 1.631; (12)Molar Refractivity: 52.24 cm3; (13)Molar Volume: 146.5 cm3; (14)Surface Tension: 53.2 dyne/cm; (15)Density: 1.28 g/cm3; (16)Flash Point: 183.4 °C; (17)Enthalpy of Vaporization: 66.21 kJ/mol; (18)Boiling Point: 379.6 °C at 760 mmHg; (19)Vapour Pressure: 1.93E-06 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)c2ccnn2c1ccccc1
(2) InChI: InChI=1/C10H8N2O2/c13-10(14)9-6-7-11-12(9)8-4-2-1-3-5-8/h1-7H,(H,13,14)
(3) InChIKey: FLYDUXCFCARXHI-UHFFFAOYAJ