Cas no 123366-97-2 ((S)-α-methyl-1H-Pyrrole-1-acetaldehyde)
123366-97-2 structure
Product Name:(S)-α-methyl-1H-Pyrrole-1-acetaldehyde
CAS No:123366-97-2
MF:C7H9NO
MW:123.152461767197
CID:104168
Update Time:2024-01-24
(S)-α-methyl-1H-Pyrrole-1-acetaldehyde Chemical and Physical Properties
Names and Identifiers
-
- (S)-α-methyl-1H-Pyrrole-1-acetaldehyde
- 1H-Pyrrole-1-acetaldehyde,alpha-methyl-,(S)-(9CI)
- 1H-Pyrrole-1-acetaldehyde,a-methyl-, (S)- (9CI)
- 1H-Pyrrole-1-acetaldehyde, α-methyl-, (αS)-
-
- Inchi： 1S/C7H9NO/c1-7(6-9)8-4-2-3-5-8/h2-7H,1H3/t7-/m0/s1
- InChI Key： PLVVVRGZOHMSNO-ZETCQYMHSA-N
- SMILES： N1([C@@H](C)C=O)C=CC=C1
Computed Properties
- Exact Mass: 123.068
- Monoisotopic Mass: 123.068
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 1
- Heavy Atom Count: 9
- Rotatable Bond Count: 2
- Complexity: 97.1
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 1
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 22A^2
Experimental Properties
- Density: 0.99±0.1 g/cm3(Predicted)
- Boiling Point: 78-81 °C(Press: 5 Torr)
- pka: -3.90±0.70(Predicted)
(S)-α-methyl-1H-Pyrrole-1-acetaldehyde 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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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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Eunju Nam,Jiyeon Han,Sunhee Choi,Mi Hee Lim Chem. Commun., 2021,57, 7637-7640
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