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| CAS No.: | 10199-67-4 |
|---|---|
| Name: | 1-BENZYL-1H-PYRAZOLE |
| Molecular Structure: | |
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| Formula: | C10H10N2 |
| Molecular Weight: | 158.203 |
| Synonyms: | Pyrazole,1-benzyl- (7CI,8CI);1-Benzylpyrazole;N-Benzylpyrazole; |
| Density: | 1.041 g/cm3 |
| Boiling Point: | 287.765 °C at 760 mmHg |
| Flash Point: | 127.836 °C |
| PSA: | 17.82000 |
| LogP: | 1.93140 |
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Specification
The systematic name of 1H-Pyrazole,1-(phenylmethyl)- is 1-benzyl-1H-pyrazole. With the CAS registry number 10199-67-4, it is also named as N-Benzylpyrazole. The product's category is Heterocyclic Building Blocks. In addition, its molecular formula is C10H10N2 and its molecular weight is 158.2.
The other characteristics of 1H-Pyrazole,1-(phenylmethyl)- can be summarized as: (1)ACD/LogP: 1.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.78; (4)ACD/LogD (pH 7.4): 1.78; (5)ACD/BCF (pH 5.5): 13.26; (6)ACD/BCF (pH 7.4): 13.27; (7)ACD/KOC (pH 5.5): 221.42; (8)ACD/KOC (pH 7.4): 221.47; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 17.82 Å2; (13)Index of Refraction: 1.579; (14)Molar Refractivity: 50.54 cm3; (15)Molar Volume: 151.9 cm3; (16)Polarizability: 20.03×10-24cm3; (17)Surface Tension: 41.1 dyne/cm; (18)Density: 1.04 g/cm3; (19)Flash Point: 127.8 °C; (20)Enthalpy of Vaporization: 50.58 kJ/mol; (21)Boiling Point: 287.8 °C at 760 mmHg; (22)Vapour Pressure: 0.00421 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: n1cccn1Cc2ccccc2
(2)InChI: InChI=1/C10H10N2/c1-2-5-10(6-3-1)9-12-8-4-7-11-12/h1-8H,9H2
(3)InChIKey: AKQAJYLKBCWJBV-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C10H10N2/c1-2-5-10(6-3-1)9-12-8-4-7-11-12/h1-8H,9H2
(5)Std. InChIKey: AKQAJYLKBCWJBV-UHFFFAOYSA-N