Product Number: 5744514
CAS Registry Number: 5744-51-4
Name:
1H-Pyrazole-3-carboxylic acid, 1,5-dimethyl-, ethyl ester
Pyrazole-3-carboxylic acid, 1,5-dimethyl-, ethyl ester (7CI,8CI); Ethyl 1,5-dimethyl-1H-pyrazole-3-carboxylate; Ethyl 1,5-dimethylpyrazole-3-carboxylate
Chemical Formula: C8H12N2O2
Exact Mass: 168.09
Molecular Weight: 168.19
m/z: 168.09 (100.0%), 169.09 (9.5%)
Elemental Analysis: C, 57.13; H, 7.19; N, 16.66; O, 19.03
InChI: InChI=1S/C8H12N2O2/c1-4-12-8(11)7-5-6(2)10(3)9-7/h5H,4H2,1-3H3
InChIKey: OJPXVXXMBWKEAT-UHFFFAOYSA-N
Canonical SMILES : CCOC(=O)C1=NN(C(=C1)C)C
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Thermal Properties |
Value |
Condition |
Note |
|
Boiling Point |
129 °C |
Press: 0.3 Torr |
(1)CAS |
|
Boiling Point |
118-119 °C |
Press: 0.5 Torr |
(2)IC |
|
Melting Point |
41-42 °C |
|
(9)CAS |
|
Melting Point |
39-40 °C |
|
(2)IC |
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Melting Point |
35 °C |
|
(10)CAS |
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(1) Elguero, Jose; Bulletin de la Societe Chimique de France 1966, (1), P293-302 CAPLUS
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(2) Huppatz, John L.; Australian Journal of Chemistry 1983, V36(1), P135-47 CAPLUS
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(3) ACD: Spectral data were obtained from Advanced Chemistry Development, Inc.
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(4) Cabildo, Pilar; Organic Magnetic Resonance 1984, V22(9), P603-7 CAPLUS
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(5) WSS: Spectral data were obtained from Wiley Subscription Services, Inc. (US)
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(6) Schiess, Raphael; Organic Letters 2011, V13(6), P1436-1439 CAPLUS
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(7) Seubert, Christoph K.; European Journal of Inorganic Chemistry 2011, (11), P1768-1775 CAPLUS
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(8) BIORAD: Infrared spectral data from the Bio-Rad/Sadtler IR Data Collection was obtained from Bio-Rad Laboratories, Philadelphia, PA (US). Copyright © Bio-Rad Laboratories. All Rights Reserved.
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(9) Persson, Tobias; Organic Letters 2006, V8(15), P3219-3222 CAPLUS
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(10) Schmidt, Andreas; Journal of Organic Chemistry 2003, V68(15), P5977-5982 CAPLUS
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(11) WSS: Wolfgang Robien / University of Vienna (Spectral Data were obtained from Wiley Subscription Services, Inc. (US))
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(12) BIORAD: Copyright Bio-Rad Laboratories. All Rights Reserved.
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