Cas no 1289168-98-4 (2-ethyl-4-formylbenzoic acid)
2-ethyl-4-formylbenzoic acid structure
Product Name:2-ethyl-4-formylbenzoic acid
CAS No:1289168-98-4
MF:C10H10O3
MW:178.184603214264
CID:2134197
Update Time:2023-11-19
2-ethyl-4-formylbenzoic acid Chemical and Physical Properties
Names and Identifiers
-
- 2-ethyl-4-formylBenzoic acid
- CID 88474632
- Benzoic acid, 2-ethyl-4-formyl-
- 2-ethyl-4-formylbenzoic acid
-
- Inchi： 1S/C10H10O3/c1-2-8-5-7(6-11)3-4-9(8)10(12)13/h3-6H,2H2,1H3,(H,12,13)
- InChI Key： NYRNXBDBHKKPGJ-UHFFFAOYSA-N
- SMILES： OC(C1C=CC(C=O)=CC=1CC)=O
Computed Properties
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 13
- Rotatable Bond Count: 3
- Complexity: 200
- Topological Polar Surface Area: 54.4
Experimental Properties
- Density: 1.216±0.06 g/cm3(Predicted)
- Boiling Point: 331.8±35.0 °C(Predicted)
- pka: 3.37±0.10(Predicted)
2-ethyl-4-formylbenzoic acid Related Literature
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Ana G. Neo,Ana Bornadiego,Jesús Díaz,Stefano Marcaccini,Carlos F. Marcos Org. Biomol. Chem., 2013,11, 6546-6555
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Alexandre Vimont,Arnaud Travert,Philippe Bazin,Jean-Claude Lavalley,Marco Daturi,Christian Serre,Gérard Férey,Sandrine Bourrelly,Philip L. Llewellyn Chem. Commun., 2007, 3291-3293
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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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Kay S. McMillan,Anthony G. McCluskey,Annette Sorensen,Marie Boyd,Michele Zagnoni Analyst, 2016,141, 100-110
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Andreas Nenning,Manuel Holzmann,Jürgen Fleig,Alexander K. Opitz Mater. Adv., 2021,2, 5422-5431
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