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82668-50-6

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Basic Information
CAS No.: 82668-50-6
Name: (1H-Pyrazol-3-yl)acetic acid ethyl ester
Article Data: 3
Molecular Structure:
Molecular Structure of 82668-50-6 ((1H-Pyrazol-3-yl)acetic acid ethyl ester)
Formula: C7H10N2O2
Molecular Weight: 154.169
Synonyms: (1H-Pyrazol-3-yl)aceticacid ethyl ester;Ethyl (1H-pyrazol-3-yl)acetate;
Density: 1.183 g/cm3
Boiling Point: 289.5 °C at 760 mmHg
Flash Point: 128.9 °C
PSA: 54.98000
LogP: 0.51530
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Specification

The (1H-Pyrazol-3-yl)acetic acid ethyl ester, with the CAS registry number 82668-50-6, is also known as Ethyl 1H-pyrazol-3-ylacetate. This chemical's molecular formula is C7H10N2O2 and formula weight is 154.17. What's more, its systematic name is called 1H-pyrazole-3-acetic acid, ethyl ester.

Physical properties of (1H-Pyrazol-3-yl)acetic acid ethyl ester: (1)ACD/LogP: 0.60; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.6; (4)ACD/LogD (pH 7.4): 0.6; (5)ACD/BCF (pH 5.5): 1.67; (6)ACD/BCF (pH 7.4): 1.67; (7)ACD/KOC (pH 5.5): 50.24; (8)ACD/KOC (pH 7.4): 50.28; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.516; (13)Molar Refractivity: 39.36 cm3; (14)Molar Volume: 130.2 cm3; (15)Surface Tension: 47.4 dyne/cm; (16)Density: 1.183 g/cm3; (17)Flash Point: 128.9 °C; (18)Enthalpy of Vaporization: 52.88 kJ/mol; (19)Boiling Point: 289.5 °C at 760 mmHg; (20)Vapour Pressure: 0.0022 mmHg at 25°C.

You can still convert the following datas into molecular structure:
SMILES: CCOC(=O)Cc1cc[nH]n1
InChI: InChI=1/C7H10N2O2/c1-2-11-7(10)5-6-3-4-8-9-6/h3-4H,2,5H2,1H3,(H,8,9)
InChIKey: MZLKPCAZQWMXFD-UHFFFAOYAW