Cas no 56970-79-7 ()
structure
Product Name:
CAS No:56970-79-7
MF:C5H9BrO2
MW:181.027761220932
CID:6686802
PubChem ID:22170347
Update Time:2024-03-02
Chemical and Physical Properties
Names and Identifiers
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- Inchi： 1S/C5H9BrO2/c1-2-4(3-6)5(7)8/h4H,2-3H2,1H3,(H,7,8)
- InChI Key： JYVCICWVRWCAIC-UHFFFAOYSA-N
- SMILES： BrCC(C(=O)O)CC
Computed Properties
- Exact Mass: 179.97859g/mol
- Monoisotopic Mass: 179.97859g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 8
- Rotatable Bond Count: 3
- Complexity: 82.5
- 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: 1.4
- Topological Polar Surface Area: 37.3?2
Related Literature
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Jieun Kim,Han-Saem Park,Tae-Hee Kim,Sung Yeol Kim,Hyun-Kon Song Phys. Chem. Chem. Phys., 2014,16, 5295-5300
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Jing Chen,Yu Shao,Danzhen Li J. Mater. Chem. A, 2017,5, 937-941
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Andre Prates Pereira,Tao Dong,Eric P. Knoshaug,Nick Nagle,Ryan Spiller,Bonnie Panczak,Christopher J. Chuck,Philip T. Pienkos Sustainable Energy Fuels, 2020,4, 3400-3408
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Zhonghua Xiang,Chuanqi Fang,Sanhua Leng,Dapeng Cao J. Mater. Chem. A, 2014,2, 7662-7665
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