Cas no 584-45-2 (Propanedioic acid,2-(phenylmethylene)-)
584-45-2 structure
Product Name:Propanedioic acid,2-(phenylmethylene)-
Propanedioic acid,2-(phenylmethylene)- Chemical and Physical Properties
Names and Identifiers
-
- Propanedioic acid,2-(phenylmethylene)-
- 2-Benzylidenemalonic Acid
- 2-benzylidenepropanedioic acid
- benzylidenemalonic acid
- Benzalmalonic acid
- Benzalmalonsaeure
- benzylidene-malonic acid
- Benzyliden-malonsaeure
- EINECS 209-538-2
- Malonic acid,benzylidene
- 4-09-00-03460 (Beilstein Handbook Reference)
- 2-(phenylmethylidene)propanedioic acid
- Malonic acid, benzylidene-
- 584-45-2
- benzalmalonsaure
- KXTAOXNYQGASTA-UHFFFAOYSA-N
- NS00033928
- DTXSID80207111
- NSC28955
- BRN 2048635
- 2-Benzylidenemalonic acid #
- NSC-28955
- SCHEMBL39098
- CHEMBL2148183
- Propanedioic acid, (phenylmethylene)-
- AS-0259
- BDBM50391684
- AKOS006272459
- NSC 28955
-
- Inchi： 1S/C10H8O4/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7/h1-6H,(H,11,12)(H,13,14)
- InChI Key： KXTAOXNYQGASTA-UHFFFAOYSA-N
- SMILES： OC(/C(/C(=O)O)=C\C1C=CC=CC=1)=O
Computed Properties
- Exact Mass: 192.04200
- Monoisotopic Mass: 192.04225873g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 14
- Rotatable Bond Count: 3
- Complexity: 245
- 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
- Surface Charge: 0
- Tautomer Count: nothing
- XLogP3: nothing
- Topological Polar Surface Area: 74.6?2
Experimental Properties
- Density: 1.2932 (rough estimate)
- Boiling Point: 288.14°C (rough estimate)
- Refractive Index: 1.5430 (estimate)
- PSA: 74.60000
- LogP: 1.23920
Propanedioic acid,2-(phenylmethylene)- Related Literature
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Chen-Yu Chien,Sheng-Sheng Yu Chem. Commun., 2020,56, 11949-11952
-
Guang Xu,Wei Zhang,Ying Zhang,Xiaoxia Zhao,Ping Wen,Di Ma RSC Adv., 2018,8, 19353-19361
-
Guiying Zhang,Maosheng Cheng,Yanni Li,Keliang Liu,Lifeng Cai Chem. Commun., 2013,49, 11086-11088
-
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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