Cas no 85153-68-0 (methyl 2,2,4-trichloro-3-oxobutyrate)
85153-68-0 structure
Product Name:methyl 2,2,4-trichloro-3-oxobutyrate
CAS No:85153-68-0
MF:C5H5Cl3O3
MW:219.450399160385
CID:887390
PubChem ID:3020453
Update Time:2025-04-19
methyl 2,2,4-trichloro-3-oxobutyrate Chemical and Physical Properties
Names and Identifiers
-
- methyl 2,2,4-trichloro-3-oxobutyrate
- methyl 2,2,4-trichloro-3-oxobutanoate
- J8A3D7KH7W
- DTXSID60234304
- NS00038811
- Butanoic acid, 2,2,4-trichloro-3-oxo-, methyl ester
- EINECS 285-851-8
- 85153-68-0
-
- Inchi： 1S/C5H5Cl3O3/c1-11-4(10)5(7,8)3(9)2-6/h2H2,1H3
- InChI Key： IQTNMFRCFNHMHF-UHFFFAOYSA-N
- SMILES： ClC(C(=O)OC)(C(CCl)=O)Cl
Computed Properties
- Exact Mass: 217.930427
- Monoisotopic Mass: 217.930427
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 11
- Rotatable Bond Count: 4
- Complexity: 178
- 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: 43.4
- XLogP3: 1.8
Experimental Properties
- Density: 1.504
- Boiling Point: 226.9°C at 760 mmHg
- Flash Point: 92.2°C
- Refractive Index: 1.481
methyl 2,2,4-trichloro-3-oxobutyrate Related Literature
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Dhirendra K. Chaudhary,Pramendra Kumar,Lokendra Kumar RSC Adv., 2016,6, 94731-94738
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Nan Fu,Naphaporn Chiewchan,Xiao Dong Chen Food Funct., 2020,11, 211-220
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3. Excimer emission and magnetoluminescence of radical-based zinc(ii) complexes doped in host crystals?Shojiro Kimura,Tetsuro Kusamoto Chem. Commun., 2020,56, 11195-11198
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Amandine Altmayer-Henzien,Valérie Declerck,David J. Aitken,Ewen Lescop,Denis Merlet,Jonathan Farjon Org. Biomol. Chem., 2013,11, 7611-7615
-
Partha Laskar,Christine Dufès Nanoscale Adv., 2021,3, 6007-6026
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