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| CAS No.: | 180741-37-1 |
|---|---|
| Name: | 3-(1H-pyrazol-1-yl)-1-propanol |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C6H10N2O |
| Molecular Weight: | 126.16 |
| Synonyms: | 3-(1H-pyrazol-1-yl)propan-1-ol;3-Pyrazolylpropan-1-ol; |
| Density: | 1.115 g/cm3 |
| Boiling Point: | 256.357 °C at 760 mmHg |
| Flash Point: | 108.841 °C |
| PSA: | 38.05000 |
| LogP: | 0.26550 |
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Specification
The 1H-Pyrazole-1-propanol, with the CAS registry number 180741-37-1, is also known as 3-Pyrazolylpropan-1-ol. This chemical's molecular formula is C6H10N2O and molecular weight is 126.16. What's more, its systematic name is 3-(1H-pyrazol-1-yl)propan-1-ol.
Physical properties of 1H-Pyrazole-1-propanol are: (1)ACD/LogP: -0.72; (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): 18; (6)ACD/KOC (pH 7.4): 18; (7)#H bond acceptors: 3; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 38.05 Å2; (11)Index of Refraction: 1.54; (12)Molar Refractivity: 35.506 cm3; (13)Molar Volume: 113.133 cm3; (14)Polarizability: 14.076×10-24cm3; (15)Surface Tension: 43.624 dyne/cm; (16)Density: 1.115 g/cm3; (17)Flash Point: 108.841 °C; (18)Enthalpy of Vaporization: 52.18 kJ/mol; (19)Boiling Point: 256.357 °C at 760 mmHg; (20)Vapour Pressure: 0.008 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: OCCCn1cccn1
(2)Std. InChI: InChI=1S/C6H10N2O/c9-6-2-5-8-4-1-3-7-8/h1,3-4,9H,2,5-6H2
(3)Std. InChIKey: PMKIEDXXIYUBKC-UHFFFAOYSA-N