Cas no 54166-91-5 (Acetic acid, chlorooxo-, propyl ester)
54166-91-5 structure
Product Name:Acetic acid, chlorooxo-, propyl ester
CAS No:54166-91-5
MF:C5H7ClO3
MW:150.560281038284
CID:355243
PubChem ID:15209103
Update Time:2025-04-19
Acetic acid, chlorooxo-, propyl ester Chemical and Physical Properties
Names and Identifiers
-
- Acetic acid, chlorooxo-, propyl ester
- Chlorooxoacetic acid propyl ester
- propyl 2-chloro-2-oxoacetate
- 54166-91-5
- DTXSID90570040
- Propyl chloro(oxo)acetate
- SCHEMBL9408854
- Propylchlorglyoxylat
-
- Inchi： 1S/C5H7ClO3/c1-2-3-9-5(8)4(6)7/h2-3H2,1H3
- InChI Key： SPDFUQSXHXWHLI-UHFFFAOYSA-N
- SMILES： ClC(C(=O)OCCC)=O
Computed Properties
- Exact Mass: 150.00841
- Monoisotopic Mass: 150.0083718g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 9
- Rotatable Bond Count: 4
- Complexity: 121
- 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: 43.4?2
Experimental Properties
- Density: 1.3157 (rough estimate)
- Boiling Point: 207.06°C (rough estimate)
- Refractive Index: 1.4400 (estimate)
- PSA: 43.37
Acetic acid, chlorooxo-, propyl ester Related Literature
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Stephen P. Fletcher,Richard B. C. Jagt,Ben L. Feringa Chem. Commun., 2007, 2578-2580
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Li-Hua Gan,Rui Wu,Jian-Lei Tian,Patrick W. Fowler Phys. Chem. Chem. Phys., 2017,19, 419-425
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H. V. Jain,D. Verthelyi,S. L. Beaucage RSC Adv., 2017,7, 42519-42528
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Huifang Yang,Haoran Guo,Peidong Fan,Xinpan Li,Wenlu Ren,Rui Song Nanoscale, 2020,12, 7024-7034
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Kaiyuan Huang,Wangkang Qiu,Meilian Ou,Xiaorui Liu,Zenan Liao,Sheng Chu RSC Adv., 2020,10, 18824-18829
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