Cas no 5471-22-7 (Hexanedioic acid, 2-chloro-3-oxo-, 1,6-dimethyl ester)
5471-22-7 structure
Product Name:Hexanedioic acid, 2-chloro-3-oxo-, 1,6-dimethyl ester
CAS No:5471-22-7
MF:C8H11ClO5
MW:222.622942209244
CID:387232
PubChem ID:230757
Update Time:2025-04-19
Hexanedioic acid, 2-chloro-3-oxo-, 1,6-dimethyl ester Chemical and Physical Properties
Names and Identifiers
-
- Hexanedioic acid, 2-chloro-3-oxo-, 1,6-dimethyl ester
- dimethyl 2-chloro-3-oxohexanedioate
- dimethyl 2-chloro-3-oxo-hexanedioate
- AC1L5K7V
- AC1Q5H4A
- AG-K-82318
- AR-1I5475
- CTK1H5155
- NSC26027
- NSC-26027
- 5471-22-7
- DTXSID60282461
-
- Inchi： 1S/C8H11ClO5/c1-13-6(11)4-3-5(10)7(9)8(12)14-2/h7H,3-4H2,1-2H3
- InChI Key： JVFHWJAJRDCZQI-UHFFFAOYSA-N
- SMILES： ClC(C(=O)OC)C(CCC(=O)OC)=O
Computed Properties
- Exact Mass: 222.02953
- Monoisotopic Mass: 222.03
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 14
- Rotatable Bond Count: 7
- Complexity: 238
- 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
- XLogP3: 0.4
- Topological Polar Surface Area: 69.7?2
Experimental Properties
- Density: 1.261
- Boiling Point: 283.3°Cat760mmHg
- Flash Point: 115.3°C
- Refractive Index: 1.45
- PSA: 69.67
- LogP: 0.28910
Hexanedioic acid, 2-chloro-3-oxo-, 1,6-dimethyl ester Related Literature
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Luke L. Lairson,Warren W. Wakarchuk Chem. Commun., 2007, 365-367
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Yang Xu,Min Wang,Donghui Wei,Rongqiang Tian,Zheng Duan,Fran?ois Mathey Dalton Trans., 2019,48, 5523-5526
-
Michael Kappl,Paul M. Young,Daniela Traini,Sanyog Jain RSC Adv., 2016,6, 25789-25798
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Alvin Tanudjaja,Shinsuke Inagi,Fusao Kitamura,Toshikazu Takata,Ikuyoshi Tomita Dalton Trans., 2021,50, 3037-3043
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