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CAS Number: 5744-40-1
ethyl 1,3-dimethyl-1H-pyrazole-5-carboxylate

Structure

 ethyl 1,3-dimethyl-1H-pyrazole-5-carboxylate
Name: ethyl 1,3-dimethyl-1H-pyrazole-5-carboxylate
Synonyms:
General Information
Product Number: 5744401
CAS Registry Number: 5744-40-1
Name:
        1H-​Pyrazole-​5-​carboxylic acid, 1,​3-​dimethyl-​, ethyl ester
        Pyrazole-​5-​carboxylic acid, 1,​3-​dimethyl-​, ethyl ester (7CI,​8CI); 1,​3-​Dimethyl-​5-​(ethoxycarbonyl)​pyrazole; Ethyl 1,​3-​dimethyl-​1H-​pyrazole-​5-​carboxylate; Ethyl 1,​3-​dimethyl-​5-​pyrazolecarboxylate; Ethyl 2,​5-​dimethyl-​2H-​pyrazole-​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)9-10(7)3/h5H,4H2,1-3H3
InChIKey: ZYSGPOXVDOROJU-UHFFFAOYSA-N
Canonical SMILES : CCOC(=O)C1=CC(=NN1C)C
 
Thermal Properties Value Condition Note
Boiling Point 59-60 °C Press: 0.5 Torr (1)IC
Boiling Point See full text   (2)CAS
Melting Point 40-42 °C   (8)CAS

Specification

98%
References
  1. (1) Huppatz, John L.; Australian Journal of Chemistry 1983, V36(1), P135-47 CAPLUS
  2. (2) Chen, Zhi-yuan; Huazhong Shifan Daxue Xuebao Zirankexueban 2003, V37(2), P215-217 CAPLUS
  3. (3) ACD: Spectral data were obtained from Advanced Chemistry Development, Inc.
  4. (4) Cabildo, Pilar; Organic Magnetic Resonance 1984, V22(9), P603-7 CAPLUS
  5. (5) WSS: Spectral data were obtained from Wiley Subscription Services, Inc. (US)
  6. (6) Moura, Sidnei; Letters in Organic Chemistry 2008, V5(2), P91-97 CAPLUS
  7. (7) 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.
  8. (8) Schmidt, Andreas; Journal of Organic Chemistry 2003, V68(15), P5977-5982 CAPLUS
  9. (9) BIORAD: Copyright Bio-Rad Laboratories. All Rights Reserved.
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