-
Name
1H-Pyrazole-3-carboxylic acid, 5-methyl-1-(phenylmethyl)-, ethyl ester
- EINECS
- CAS No. 17607-81-7
- Article Data4
- CAS DataBase
- Density 1.11 g/cm3
- Solubility
- Melting Point
- Formula C14H16N2O2
- Boiling Point 389.4 °C at 760 mmHg
- Molecular Weight 244.293
- Flash Point 189.3 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
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Molecular Structure
- Hazard Symbols
- Synonyms Ethyl 1-benzyl-5-methyl-1H-pyrazole-3-carboxylate;
- PSA
- LogP
1H-Pyrazole-3-carboxylic acid, 5-methyl-1-(phenylmethyl)-, ethyl ester Specification
The 1H-Pyrazole-3-carboxylic acid, 5-methyl-1-(phenylmethyl)-, ethyl ester, with the CAS registry number 17607-81-7, is also known as Ethyl-1-benzyl-5-methyl-1H-pyrazol-3-carboxylat. This chemical's molecular formula is C14H16N2O2 and molecular weight is 244.289. What's more, its systematic name is Ethyl 1-benzyl-5-methyl-1H-pyrazole-3-carboxylate.
Physical properties about 1H-Pyrazole-3-carboxylic acid, 5-methyl-1-(phenylmethyl)-, ethyl ester are: (1)ACD/LogP: 2.75; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.75; (4)ACD/LogD (pH 7.4): 2.75; (5)ACD/BCF (pH 5.5): 72.33; (6)ACD/BCF (pH 7.4): 72.33; (7)ACD/KOC (pH 5.5): 745.6; (8)ACD/KOC (pH 7.4): 745.6; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 44.12 Å2; (13)Index of Refraction: 1.561; (14)Molar Refractivity: 70.84 cm3; (15)Molar Volume: 218.5 cm3; (16)Polarizability: 28.08×10-24 cm3; (17)Surface Tension: 39.8 dyne/cm; (18)Density: 1.11 g/cm3; (19)Flash Point: 189.3 °C; (20)Enthalpy of Vaporization: 63.87 kJ/mol; (21)Boiling Point: 389.4 °C at 760 mmHg; (22)Vapour Pressure: 2.86E-06 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCC)c1nn(c(c1)C)Cc2ccccc2
(2) InChI: InChI=1/C14H16N2O2/c1-3-18-14(17)13-9-11(2)16(15-13)10-12-7-5-4-6-8-12/h4-9H,3,10H2,1-2H3
(3) InChIKey: SKWMMSUYSUVJKJ-UHFFFAOYAW
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