Cas no 57246-67-0 (3-Octanone, 4-bromo-)
3-Octanone, 4-bromo- structure
Product Name:3-Octanone, 4-bromo-
CAS No:57246-67-0
MF:C8H15BrO
MW:207.108102083206
CID:346036
PubChem ID:12642225
Update Time:2025-04-19
3-Octanone, 4-bromo- Chemical and Physical Properties
Names and Identifiers
-
- 3-Octanone, 4-bromo-
- 4-bromooctan-3-one
- SCHEMBL10031566
- 57246-67-0
- DTXSID30505391
-
- Inchi： 1S/C8H15BrO/c1-3-5-6-7(9)8(10)4-2/h7H,3-6H2,1-2H3
- InChI Key： XJCJWFOVPQOHDB-UHFFFAOYSA-N
- SMILES： BrC(C(CC)=O)CCCC
Computed Properties
- Exact Mass: 206.03065
- Monoisotopic Mass: 206.03063g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 1
- Heavy Atom Count: 10
- Rotatable Bond Count: 5
- Complexity: 101
- 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: 3
- Topological Polar Surface Area: 17.1?2
Experimental Properties
- PSA: 17.07
3-Octanone, 4-bromo- Related Literature
-
Muniyandi Sankaralingam,So Hyun Jeon,Yong-Min Lee,Mi Sook Seo,Wonwoo Nam Dalton Trans., 2016,45, 376-383
-
P. K. Wawrzyniak,M. T. P. Beerepoot,H. J. M. de Groot,F. Buda Phys. Chem. Chem. Phys., 2011,13, 10270-10279
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Chengbin Yang,Hing Lun Tsang,Pui Man Lau,Ken-Tye Yong,Ho Pui Ho,Siu Kai Kong Analyst, 2017,142, 3579-3587
-
Supaporn Sawadjoon,Joseph S. M. Samec Org. Biomol. Chem., 2011,9, 2548-2554
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