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CAS Number: 65880-17-3
ethyl 4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate

Structure

ethyl 4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate
Name: ethyl 4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate
Synonyms:
General Information
Product Number: 65880173
CAS Registry Number: 65880-17-3
Name:
2H-​Isoindole-​1-​carboxylic acid, 4,​5,​6,​7-​tetrahydro-​, ethyl ester
Ethyl 4,​5,​6,​7-​tetrahydro-​2H-​isoindole-​1-​carboxylate 
 
Chemical Formula: C11H15NO2
Exact Mass: 193.11
Molecular Weight: 193.24
m/z: 193.11 (100.0%), 194.11 (12.3%)
Elemental Analysis: C, 68.37; H, 7.82; N, 7.25; O, 16.56
 
InChI: InChI=1S/C11H15NO2/c1-2-14-11(13)10-9-6-4-3-5-8(9)7-12-10/h7,12H,2-6H2,1H3
InChIKey: NIMDFIORBNYIGB-UHFFFAOYSA-N
Canonical SMILES : CCOC(=O)C1=C2CCCCC2=CN1
 
Thermal Properties Value Condition Note
Melting Point 82-83 °C Solv: hexane (110-54-3) (6)CAS
Melting Point 50-52 °C Solv: heptane (142-82-5) (4)IC
Melting Point See full text   (5)CAS

Specification

98%

References
  1. (1) ACD: Spectral data were obtained from Advanced Chemistry Development, Inc.
  2. (2) May, Donald A., Jr.; Journal of Organic Chemistry 1992, V57(18), P4820-8 CAPLUS
  3. (3) Rausaria, Smita; Journal of the American Chemical Society 2011, V133(12), P4200-4203 CAPLUS
  4. (4) Zav'yalov, S. I.; Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya 1977, (12), P2768-71 CAPLUS
  5. (5) Xu, Hai-yun; Advanced Materials Research (Durnten-Zurich, Switzerland) 2012, V487(Emerging Materials and Mechanics Applications), P81-88 CAPLUS
  6. (6) Finikova, Olga S.; Journal of Organic Chemistry 2004, V69(2), P522-535 CAPLUS
  7. (7) Borek, Carsten; Angewandte Chemie, International Edition 2007, V46(7), P1109-1112 CAPLUS
  8. (8) Niedermair, Fabian; Inorganic Chemistry 2010, V49(20), P9333-9342 CAPLUS
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