Cas no 157071-49-3 (1H-Pyrrole-1-aceticacid, 1-methylethyl ester)
157071-49-3 structure
Product Name:1H-Pyrrole-1-aceticacid, 1-methylethyl ester
CAS No:157071-49-3
MF:C9H13NO2
MW:167.205022573471
CID:107680
Update Time:2022-07-26
1H-Pyrrole-1-aceticacid, 1-methylethyl ester Chemical and Physical Properties
Names and Identifiers
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- 1H-Pyrrole-1-aceticacid, 1-methylethyl ester
- 1H-Pyrrole-1-aceticacid,1-methylethylester(9CI)
- 1H-Pyrrole-1-acetic acid, 1-methylethyl ester
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- Inchi： 1S/C9H13NO2/c1-8(2)12-9(11)7-10-5-3-4-6-10/h3-6,8H,7H2,1-2H3
- InChI Key： XALJVOQNKFTSDJ-UHFFFAOYSA-N
- SMILES： N1(CC(OC(C)C)=O)C=CC=C1
Computed Properties
- Exact Mass: 167.095
- Monoisotopic Mass: 167.095
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 12
- Rotatable Bond Count: 4
- Complexity: 151
- 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: 31.2A^2
1H-Pyrrole-1-aceticacid, 1-methylethyl ester Related Literature
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Gaurav J. Shah,Eric P.-Y. Chiou,Ming C. Wu,Chang-Jin “CJ” Kim Lab Chip, 2009,9, 1732-1739
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Fereshteh Bayat Environ. Sci.: Nano, 2021,8, 367-389
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Christopher B. Rodell,Christopher B. Highley,Minna H. Chen,Neville N. Dusaj,Chao Wang,Lin Han,Jason A. Burdick Soft Matter, 2016,12, 7839-7847
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Yukiya Kitayama Polym. Chem., 2014,5, 2784-2792
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