1H-Pyrazole-3-carboxylicacid, 5-formyl-, methyl ester supplier

Name
5-Formyl-2H-pyrazole-3-carboxylic acid methyl ester
EINECS
CAS No. 75436-40-7
Article Data3
CAS DataBase
Density 1.394 g/cm³
Solubility
Melting Point
Formula C₆H₆N₂O₃
Boiling Point 373.803 °C at 760 mmHg
Molecular Weight 154.125
Flash Point 179.87 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 5-Formyl-2H-pyrazole-3-carboxylic acid methyl ester;methyl 3-formyl-1H-pyrazole-5-carboxylate;
PSA 72.05000
LogP 0.00880

1H-Pyrazole-3-carboxylicacid, 5-formyl-, methyl ester Specification

The 1H-Pyrazole-3-carboxylicacid, 5-formyl-, methyl ester with CAS registry number of 75436-40-7 is also called 5-Formyl-2H-pyrazole-3-carboxylic acid methyl ester and Methyl 3-formyl-1H-pyrazole-5-carboxylate. It belongs to categories of Pharmaceutical intermediate. Its systematic name is called Methyl 3-formyl-1H-pyrazole-5-carboxylate.

Physical properties about this chemical are: (1) ACD/LogP: 0.91; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 0.911; (4) ACD/LogD (pH 7.4): 0.853; (5) ACD/BCF (pH 5.5): 2.896; (6) ACD/BCF (pH 7.4): 2.539; (7) ACD/KOC (pH 5.5): 74.473; (8) ACD/KOC (pH 7.4): 65.279; (9) #H bond acceptors: 5; (10) #H bond donors: 1; (11) #Freely Rotating Bonds: 3; (12) Polar Surface Area: 72.05 Å²; (13) Index of Refraction: 1.59; (14) Molar Refractivity: 37.303 cm³; (15) Molar Volume: 110.538 cm³; (16) Polarizability: 14.788×10^-24cm³; (17) Surface Tension: 62.606 dyne/cm; (18) Density: 1.394 g/cm³; (19) Flash Point: 179.87 °C; (20) Enthalpy of Vaporization: 62.111 kJ/mol; (21) Boiling Point: 373.803 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1) SMILES: COC(=O)c1cc(n[nH]1)C=O;
(2) InChI: InChI=1/C6H6N2O3/c1-11-6(10)5-2-4(3-9)7-8-5/h2-3H,1H3,(H,7,8);
(3) InChIKey: CCJLAYQZMSHUJW-UHFFFAOYAY;
(4) Std. InChI: InChI=1S/C6H6N2O3/c1-11-6(10)5-2-4(3-9)7-8-5/h2-3H,1H3,(H,7,8);
(5) Std. InChIKey: CCJLAYQZMSHUJW-UHFFFAOYSA-N

Product Name

5-Formyl-2H-pyrazole-3-carboxylic acid methyl ester

1H-Pyrazole-3-carboxylicacid, 5-formyl-, methyl ester Specification

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