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CAS Number: 4792-67-0
ethyl 5-chloro-1H-indole-2-carboxylate

Structure

 ethyl 5-chloro-1H-indole-2-carboxylate
Name: ethyl 5-chloro-1H-indole-2-carboxylate
Synonyms:
General Information
Product Number: 4792670
CAS Registry Number: 4792-67-0
Name:
        1H-​Indole-​2-​carboxylic acid, 5-​chloro-​, ethyl ester
        Indole-​2-​carboxylic acid, 5-​chloro-​, ethyl ester (6CI,​7CI,​8CI); 5-​Chloro-​1H-​indole-​2-​carboxylic acid ethyl ester; 5-​Chloro-​2-​ethoxycarbonylindole; 5-​Chloroindole-​2-​carboxylic acid ethyl ester; Ethyl 5-​chloro-​1H-​indole-​2-​carboxylate; Ethyl 5-​chloroindole-​2-​carboxylate; NSC 94209 
 
Chemical Formula: C11H10ClNO2
Exact Mass: 223.04
Molecular Weight: 223.66
m/z: 223.04 (100.0%), 225.04 (32.4%), 224.04 (12.3%), 226.04 (3.9%)
Elemental Analysis: C, 59.07; H, 4.51; Cl, 15.85; N, 6.26; O, 14.31
 
InChI: InChI=1S/C11H10ClNO2/c1-2-15-11(14)10-6-7-5-8(12)3-4-9(7)13-10/h3-6,13H,2H2,1H3
InChIKey: LWKIFKYHCJAIAB-UHFFFAOYSA-N
Canonical SMILES : CCOC(=O)C1=CC2=C(N1)C=CC(=C2)Cl
 
Thermal Properties Value Condition Note
Melting Point 175 °C Solv: ethanol (64-17-5) (7)CAS
Melting Point 171.5-172.5 °C   (8)IC
Melting Point 167-168 °C   (2)CAS
Melting Point 167-168 °C Solv: ethanol (64-17-5) (9)CAS
Melting Point 165 °C Solv: methanol (67-56-1) (10)IC

Specification

98%
References
  1. (1) BIORAD: Copyright Bio-Rad Laboratories. All Rights Reserved.
  2. (2) Koenig, Stefan G.; Tetrahedron Letters 2010, V51(50), P6549-6551 CAPLUS
  3. (3) AIST: Integrated Spectral Database System of Organic Compounds. (Data were obtained from the National Institute of Advanced Industrial Science and Technology (Japan))
  4. (4) 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.
  5. (5) WSS: Spectral data were obtained from Wiley Subscription Services, Inc. (US)
  6. (6) Cai, Qian; Chemical Communications (Cambridge, United Kingdom) 2009, (48), P7581-7583 CAPLUS
  7. (7) Zhang, Fan; European Journal of Medicinal Chemistry 2011, V46(7), P3149-3157 CAPLUS
  8. (8) Murakami, Yasuoki; Heterocycles 1984, V22(5), P1211-16 CAPLUS
  9. (9) Rydon, H. N.; Journal of the Chemical Society 1955, P3499-503 CAPLUS
  10. (10) Vlad, L. A.; Izvestiya Akademii Nauk Moldavskoi SSR, Biologicheskie i Khimicheskie Nauki 1979, (6), P60-3 CAPLUS
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