Cas no 475145-86-9 (Hexanoic acid, 3-chloro-2-oxo-, methyl ester)
475145-86-9 structure
Product Name:Hexanoic acid, 3-chloro-2-oxo-, methyl ester
CAS No:475145-86-9
MF:C7H11ClO3
MW:178.613441705704
CID:931083
Update Time:2024-06-13
Hexanoic acid, 3-chloro-2-oxo-, methyl ester Chemical and Physical Properties
Names and Identifiers
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- Hexanoic acid, 3-chloro-2-oxo-, methyl ester
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- Inchi： 1S/C7H11ClO3/c1-3-4-5(8)6(9)7(10)11-2/h5H,3-4H2,1-2H3
- InChI Key： USEZJBSOBUYURQ-UHFFFAOYSA-N
- SMILES： C(OC)(=O)C(=O)C(Cl)CCC
Computed Properties
- Exact Mass: 178.04
- Monoisotopic Mass: 178.04
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 11
- Rotatable Bond Count: 5
- Complexity: 156
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 43.4A^2
Experimental Properties
- Density: 1.141±0.06 g/cm3(Predicted)
- Boiling Point: 217.6±23.0 °C(Predicted)
Hexanoic acid, 3-chloro-2-oxo-, methyl ester Related Literature
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Dhirendra K. Chaudhary,Pramendra Kumar,Lokendra Kumar RSC Adv., 2016,6, 94731-94738
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Liao Xiaoqing,Li Ruiyi,Li Zaijun,Sun Xiulan,Wang Zhouping,Liu Junkang New J. Chem., 2015,39, 5240-5248
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J. Matthew Kurley,Phillip W. Halstenberg,Abbey McAlister,Stephen Raiman,Richard T. Mayes RSC Adv., 2019,9, 25602-25608
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Ross Harder,David C. Dunand,Ian McNulty Nanoscale, 2017,9, 5686-5693
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