Cas no 6308-46-9 (1H-Pyrrole-1-carboxylicacid, propyl ester)
6308-46-9 structure
Product Name:1H-Pyrrole-1-carboxylicacid, propyl ester
CAS No:6308-46-9
MF:C8H11NO2
MW:153.178442239761
CID:514096
PubChem ID:237947
Update Time:2025-04-19
1H-Pyrrole-1-carboxylicacid, propyl ester Chemical and Physical Properties
Names and Identifiers
-
- 1H-Pyrrole-1-carboxylicacid, propyl ester
- propyl pyrrole-1-carboxylate
- propyl 1h-pyrrole-1-carboxylate
-
- Inchi： 1S/C8H11NO2/c1-2-7-11-8(10)9-5-3-4-6-9/h3-6H,2,7H2,1H3
- InChI Key： DBYQZCZXRUOXIK-UHFFFAOYSA-N
- SMILES： O(C(N1C=CC=C1)=O)CCC
Computed Properties
- Exact Mass: 153.07900
- Monoisotopic Mass: 153.079
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 11
- Rotatable Bond Count: 3
- Complexity: 130
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 1.8
- Topological Polar Surface Area: 31.2?2
Experimental Properties
- Density: 1.04
- Boiling Point: 219.4°C at 760 mmHg
- Flash Point: 86.5°C
- Refractive Index: 1.497
- PSA: 31.23000
- LogP: 1.88280
1H-Pyrrole-1-carboxylicacid, propyl ester Related Literature
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Alena Koukalová,?árka Pokorná,Aimee L. Boyle,Nestor Lopez Mora,Alexander Kros,Martin Hof,Radek ?achl Nanoscale, 2018,10, 19064-19073
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Max Attwood,Hiroki Akutsu,Lee Martin,Toby J. Blundell,Pierre Le Maguere,Scott S. Turner Dalton Trans., 2021,50, 11843-11851
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Joseph W. Bennett,Diamond T. Jones,Blake G. Hudson,Joshua Melendez-Rivera,Robert J. Hamers,Sara E. Mason Environ. Sci.: Nano, 2020,7, 1642-1651
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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