Cas no 134839-87-5 (Benzeneacetic acid, a-oxo-, methyl-d3 ester (9CI))
134839-87-5 structure
Product Name:Benzeneacetic acid, a-oxo-, methyl-d3 ester (9CI)
CAS No:134839-87-5
MF:C9H8O3
MW:164.158022880554
CID:138028
Update Time:2024-01-25
Benzeneacetic acid, a-oxo-, methyl-d3 ester (9CI) Chemical and Physical Properties
Names and Identifiers
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- Benzeneacetic acid, a-oxo-, methyl-d3 ester (9CI)
- D3-METHYL BENZOYLFORMATE
- 3-(Methoxy-d3)-1-propanol
- AG-H-47012
- CTK8F4742
- d3-3-methoxy-1-propanol
- D-3-Carboethoxy-3,4-dihydro-isocarbostyril
- FT-0671355
- METHYL-D3 PHENYLGLYOXYLATE
-
- Inchi： 1S/C9H8O3/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6H,1H3
- InChI Key： YLHXLHGIAMFFBU-UHFFFAOYSA-N
- SMILES： C(C1C=CC=CC=1)(=O)C(=O)OC([H])([H])[H]
Computed Properties
- Exact Mass: 167.066
- Monoisotopic Mass: 167.066
- Isotope Atom Count: 3
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 12
- Rotatable Bond Count: 3
- Complexity: 180
- 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
- Topological Polar Surface Area: 43.4A^2
Experimental Properties
- PSA: 43.37000
- LogP: 1.04230
Benzeneacetic acid, a-oxo-, methyl-d3 ester (9CI) Related Literature
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M. T. Colomer,S. Díaz-Moreno,A. Tamayo,A. L. Ortiz J. Mater. Chem. C, 2018,6, 12643-12651
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Luke L. Lairson,Warren W. Wakarchuk Chem. Commun., 2007, 365-367
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Bo Cao,Yin Wei Chem. Commun., 2018,54, 2870-2873
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Teresita Carrillo-Hernández,Philippe Schaeffer,Pierre Albrecht Chem. Commun., 2001, 1976-1977
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