Cas no 57246-65-8 (3-Heptanone, 4-bromo-)
3-Heptanone, 4-bromo- structure
Product Name:3-Heptanone, 4-bromo-
CAS No:57246-65-8
MF:C7H13BrO
MW:193.081521749496
CID:346038
PubChem ID:12636560
Update Time:2025-04-19
3-Heptanone, 4-bromo- Chemical and Physical Properties
Names and Identifiers
-
- 3-Heptanone, 4-bromo-
- 4-bromoheptan-3-one
- DTXSID40505206
- 57246-65-8
-
- Inchi： 1S/C7H13BrO/c1-3-5-6(8)7(9)4-2/h6H,3-5H2,1-2H3
- InChI Key： JDGAYPFRPOMJIP-UHFFFAOYSA-N
- SMILES： BrC(C(CC)=O)CCC
Computed Properties
- Exact Mass: 192.01499
- Monoisotopic Mass: 192.01498g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 1
- Heavy Atom Count: 9
- Rotatable Bond Count: 4
- Complexity: 90.9
- 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: 2.5
- Topological Polar Surface Area: 17.1?2
Experimental Properties
- PSA: 17.07
3-Heptanone, 4-bromo- Related Literature
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Eunju Nam,Jiyeon Han,Sunhee Choi,Mi Hee Lim Chem. Commun., 2021,57, 7637-7640
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Dongjia Han,Bing Xue,Juan Du,Tomohiro Miyatake,Hitoshi Tamiaki,Xin Xing,Wei Yuan,Yanyan Li Phys. Chem. Chem. Phys., 2016,18, 24252-24260
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Shaun D. Wong,Edward I. Solomon Dalton Trans., 2014,43, 17567-17577
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Dhirendra K. Chaudhary,Pramendra Kumar,Lokendra Kumar RSC Adv., 2016,6, 94731-94738
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5. Excimer emission and magnetoluminescence of radical-based zinc(ii) complexes doped in host crystals?Shojiro Kimura,Tetsuro Kusamoto Chem. Commun., 2020,56, 11195-11198
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