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CAS No.: | 10199-68-5 |
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Name: | 4-PHENYLPYRAZOLE |
Article Data: | 26 |
Molecular Structure: | |
Formula: | C9H8N2 |
Molecular Weight: | 144.176 |
Synonyms: | Pyrazole,4-phenyl- (6CI,7CI,8CI);4-Phenyl-1H-pyrazole;4-Phenylpyrazole; |
Density: | 1.141 g/cm3 |
Melting Point: | 230-231℃ |
Boiling Point: | 340.9 °C at 760 mmHg |
Flash Point: | 165 °C |
PSA: | 28.68000 |
LogP: | 2.07670 |
The IUPAC name of 4-Phenyl-1H-pyrazole is 4-phenyl-1H-pyrazole. With the CAS registry number 10199-68-5, it is also named as 4-Phenylpyrazole. In addition, its molecular formula is C9H8N2 and its molecular weight is 144.17322.
The other characteristics of 4-Phenyl-1H-pyrazole can be summarized as: (1)ACD/LogP: 2.08; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.07; (4)ACD/LogD (pH 7.4): 2.07; (5)ACD/BCF (pH 5.5): 22.19; (6)ACD/BCF (pH 7.4): 22.22; (7)ACD/KOC (pH 5.5): 319.92; (8)ACD/KOC (pH 7.4): 320.34; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 17.82 Å2; (13)Index of Refraction: 1.602; (14)Molar Refractivity: 43.36 cm3; (15)Molar Volume: 126.2 cm3; (16)Polarizability: 17.19×10-24cm3; (17)Surface Tension: 49.1 dyne/cm; (18)Density: 1.141 g/cm3; (19)Flash Point: 165 °C; (20)Enthalpy of Vaporization: 56.14 kJ/mol; (21)Boiling Point: 340.9 °C at 760 mmHg; (22)Vapour Pressure: 0.000165 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: n2cc(c1ccccc1)cn2
(2)InChI: InChI=1/C9H8N2/c1-2-4-8(5-3-1)9-6-10-11-7-9/h1-7H,(H,10,11)
(3)InChIKey: GPGKNEKFDGOXPO-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C9H8N2/c1-2-4-8(5-3-1)9-6-10-11-7-9/h1-7H,(H,10,11)
(5)Std. InChIKey: GPGKNEKFDGOXPO-UHFFFAOYSA-N