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CAS No.: | 135237-01-3 |
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Name: | 2-(1H-Pyrazol-3-yl)acetonitrile |
Molecular Structure: | |
Formula: | C5H5N3 |
Molecular Weight: | 107.115 |
Synonyms: | 2-(1H-PYRAZOL-3-YL)ACETONITRILE;(1H-Pyrazol-3-yl)-acetonitrile;3-Pyrazolylacetonitrile |
Density: | 1.229 g/cm3 |
Boiling Point: | 334.832 °C at 760 mmHg |
Flash Point: | 118.236 °C |
PSA: | 52.47000 |
LogP: | 0.47578 |
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The 2-(1H-Pyrazol-3-yl)acetonitrile, with the CAS registry number 135237-01-3, is also known as 3-Pyrazolylacetonitrile. It belongs to the product category of Pharmacetical. This chemical's molecular formula is C5H5N3 and molecular weight is 107.11. What's more, its systematic name is called 1H-Pyrazol-3-ylacetonitrile.
Physical properties about 2-(1H-Pyrazol-3-yl)acetonitrile are: (1)ACD/LogP: -0.307; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.31; (4)ACD/LogD (pH 7.4): -0.31; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 16.22; (8)ACD/KOC (pH 7.4): 16.22; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 52.47 Å2; (13)Index of Refraction: 1.561; (14)Molar Refractivity: 28.24 cm3; (15)Molar Volume: 87.18 cm3; (16)Polarizability: 11.195×10-24cm3; (17)Surface Tension: 63.312 dyne/cm; (18)Density: 1.229 g/cm3; (19)Flash Point: 118.236 °C; (20)Enthalpy of Vaporization: 57.783 kJ/mol; (21)Boiling Point: 334.832 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: N#CCc1ccnn1
(2) InChI: InChI=1S/C5H5N3/c6-3-1-5-2-4-7-8-5/h2,4H,1H2,(H,7,8)
(3) InChIKey: IGBOXGVHHSLXPE-UHFFFAOYSA-N