Cas no 62108-68-3 (isobutyl 3-chloropropionate)
isobutyl 3-chloropropionate structure
Product Name:isobutyl 3-chloropropionate
CAS No:62108-68-3
MF:C7H13ClO2
MW:164.629921674728
CID:864015
PubChem ID:143871
Update Time:2025-04-19
isobutyl 3-chloropropionate Chemical and Physical Properties
Names and Identifiers
-
- isobutyl 3-chloropropionate
- 2-methylpropyl 3-chloropropanoate
- 3-Chloropropionic acid, 2-methylpropyl ester
- Propanoic acid, 3-chloro-, 2-methylpropyl ester
-
- Inchi： 1S/C7H13ClO2/c1-6(2)5-10-7(9)3-4-8/h6H,3-5H2,1-2H3
- InChI Key： NLGHCSSXCMOGKD-UHFFFAOYSA-N
- SMILES： ClCCC(=O)OCC(C)C
Computed Properties
- Exact Mass: 164.06049
- Monoisotopic Mass: 164.0604073g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 10
- Rotatable Bond Count: 5
- Complexity: 102
- 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
- XLogP3: 2
- Topological Polar Surface Area: 26.3?2
Experimental Properties
- PSA: 26.3
isobutyl 3-chloropropionate Related Literature
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Yang Xu,Min Wang,Donghui Wei,Rongqiang Tian,Zheng Duan,Fran?ois Mathey Dalton Trans., 2019,48, 5523-5526
-
Jialiang Yuan,Ran Dong,Yuan Li,Yang Liu,Zhuo Zheng,Yuxia Liu,Yan Sun,Benhe Zhong,Zhenguo Wu,Xiaodong Guo Chem. Commun., 2021,57, 13004-13007
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Haitao Li,Yu Pan,Zhizhi Wang,Shan Chen,Ruixin Guo,Jianqiu Chen RSC Adv., 2015,5, 100775-100782
-
Muniyandi Sankaralingam,So Hyun Jeon,Yong-Min Lee,Mi Sook Seo,Wonwoo Nam Dalton Trans., 2016,45, 376-383
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