Basic Information | Post buying leads | Suppliers |
Name |
2-(1H-Pyrazol-4-yl)ethanol |
EINECS | N/A |
CAS No. | 180207-57-2 | Density | 1.228 g/cm3 |
PSA | 48.91000 | LogP | -0.05550 |
Solubility | N/A | Melting Point |
54-55 °C |
Formula | C5H8N2O | Boiling Point | 307.639 °C at 760 mmHg |
Molecular Weight | 112.131 | Flash Point | 139.855 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes |
Xi:; |
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Molecular Structure | Hazard Symbols | Xi | |
Synonyms |
1H-Pyrazole-4-ethanol;4-(2-Hydroxyethyl)pyrazole; |
The IUPAC name of this chemical is 2-(1H-pyrazol-4-yl)ethanol. With the CAS registry number 180207-57-2, it is also named as 1H-pyrazole-4-ethanol. The product's category is Pyrazole. The formula is C5H8N2O and molecular weight is 112.13. In addition, this chemical can used as pharmaceutical intermediate.
The other characteristics of 2-(1H-Pyrazol-4-yl)ethanol can be summarized as: (1)ACD/LogP: 0.04; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.04; (4)ACD/LogD (pH 7.4): 0.042; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 24.996; (8)ACD/KOC (pH 7.4): 25.117; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.568; (13)Molar Refractivity: 29.861 cm3; (14)Molar Volume: 91.303 cm3; (15)Polarizability: 11.838×10-24 cm3; (16)Surface Tension: 60.23 dyne/cm; (17)Flash Point: 139.855 °C; (18)Enthalpy of Vaporization: 57.889 kJ/mol; (19)Boiling Point: 307.639 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C; (21)Rotatable Bond Count: 2; (22)Exact Mass: 112.063663; (23)MonoIsotopic Mass: 112.063663; (24)Topological Polar Surface Area: 48.9; (25)Heavy Atom Count: 8; (26)Complexity: 67.4.
People can use the following data to convert to the molecule structure.
1. SMILES:c1c(cn[nH]1)CCO
2. InChI:InChI=1/C5H8N2O/c8-2-1-5-3-6-7-4-5/h3-4,8H,1-2H2,(H,6,7)
3. InChIKey:YVQFZSHMTCZYMI-UHFFFAOYAP
4. Std. InChI:InChI=1S/C5H8N2O/c8-2-1-5-3-6-7-4-5/h3-4,8H,1-2H2,(H,6,7)
5. Std. InChIKey:YVQFZSHMTCZYMI-UHFFFAOYSA-N