Cas no 6324-19-2 ( )
structure
Product Name:
CAS No:6324-19-2
MF:C13H14O2
MW:202.249063968658
CID:959441
PubChem ID:232071
Update Time:2025-04-19
Chemical and Physical Properties
Names and Identifiers
-
- 3-(2,3,4,6-tetramethylphenyl)prop-2-ynoic acid
- (2,3,4,6-tetramethyl-phenyl)-propiolic acid
- (2,3,4,6-Tetramethyl-phenyl)-propiolsaeure
- AC1L5N35
- AC1Q5REB
- AG-J-38522
- AR-1E5985
- CTK5B8266
- NSC29110
- DTXSID60283014
- NSC-29110
- NSC 29110
- 6324-19-2
-
-
- Inchi： 1S/C13H14O2/c1-8-7-9(2)12(5-6-13(14)15)11(4)10(8)3/h7H,1-4H3,(H,14,15)
- InChI Key： YTIHUUBKLCHORS-UHFFFAOYSA-N
- SMILES： OC(C#CC1=C(C)C=C(C)C(C)=C1C)=O
Computed Properties
- Exact Mass: 202.09942
- Monoisotopic Mass: 202.099
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 15
- Rotatable Bond Count: 1
- Complexity: 307
- 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: 3.5
- Topological Polar Surface Area: 37.3?2
Experimental Properties
- Density: 1.11
- Boiling Point: 372.2°C at 760 mmHg
- Flash Point: 193.1°C
- Refractive Index: 1.562
- PSA: 37.3
- LogP: 2.35630
Related Literature
-
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
-
Vishwesh Venkatraman,Marco Foscato,Vidar R. Jensen,Bj?rn K?re Alsberg J. Mater. Chem. A, 2015,3, 9851-9860
-
Tengfei Yu,Yuehan Wu,Wei Li,Bin Li RSC Adv., 2014,4, 34134-34143
-
Ana G. Neo,Ana Bornadiego,Jesús Díaz,Stefano Marcaccini,Carlos F. Marcos Org. Biomol. Chem., 2013,11, 6546-6555
-
Andreas Nenning,Manuel Holzmann,Jürgen Fleig,Alexander K. Opitz Mater. Adv., 2021,2, 5422-5431
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