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CAS No.: | 5071-61-4 |
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Name: | 3-PHENYL-1H-PYRAZOLE-5-CARBOXYLIC ACID |
Article Data: | 12 |
Molecular Structure: | |
Formula: | C10H8N2O2 |
Molecular Weight: | 188.186 |
Synonyms: | Pyrazole-3(or5)-carboxylic acid, 5(or 3)-phenyl- (6CI,7CI);Pyrazole-3-carboxylic acid,5-phenyl- (8CI);5-Phenyl-1H-pyrazole-3-carboxylic acid;5-Phenylpyrazole-3-carboxylic acid;1H-pyrazole-3-carboxylic acid, 5-phenyl-;3-phenyl-1H-pyrazole-5-carboxylic acid;5-phenyl-1H-pyrazole-3-carboxylic acid;3-phenyl-1H-pyrazol-2-ium-5-carboxylate; |
Density: | 1.356 g/cm3 |
Melting Point: | 238-242 °C (dec.)(lit.) |
Boiling Point: | 496.507 °C at 760 mmHg |
Flash Point: | 254.079 °C |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-36 |
PSA: | 62.02000 |
LogP: | 0.19120 |
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The 1H-Pyrazole-3-carboxylicacid, 5-phenyl-, with the CAS registry number 5071-61-4, has the systematic name of 3-phenyl-1H-pyrazole-5-carboxylic acid. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C10H8N2O2.
The characteristics of 1H-Pyrazole-3-carboxylicacid, 5-phenyl- are as followings: (1)ACD/LogP: 2.65; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.776; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 8.807; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 4; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 65.98 Å2; (12)Index of Refraction: 1.645; (13)Molar Refractivity: 50.299 cm3; (14)Molar Volume: 138.794 cm3; (15)Polarizability: 19.94×10-24cm3; (16)Surface Tension: 66.611 dyne/cm; (17)Density: 1.356 g/cm3; (18)Flash Point: 254.079 °C; (19)Enthalpy of Vaporization: 80.488 kJ/mol; (20)Boiling Point: 496.507 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25°C.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin, and it is also harmful if swallowed. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: c1ccc(cc1)c2cc([nH]n2)C(=O)O
(2)InChI: InChI=1/C10H8N2O2/c13-10(14)9-6-8(11-12-9)7-4-2-1-3-5-7/h1-6H,(H,11,12)(H,13,14)
(3)InChIKey: QBPUOAJBMXXBNU-UHFFFAOYAT