Cas no 65304-44-1 (3-Penten-2-one,3-bromo-)
3-Penten-2-one,3-bromo- structure
Product Name:3-Penten-2-one,3-bromo-
CAS No:65304-44-1
MF:C5H7BrO
MW:163.012480974197
CID:501522
Update Time:2024-01-30
3-Penten-2-one,3-bromo- Chemical and Physical Properties
Names and Identifiers
-
- 3-Penten-2-one,3-bromo-
- 3-Bromo-3-penten-2-one
- 3-Penten-2-one, 3-bromo-
-
- Inchi： 1S/C5H7BrO/c1-3-5(6)4(2)7/h3H,1-2H3
- InChI Key： HXOCNFITYSEDIE-UHFFFAOYSA-N
- SMILES： CC(=O)C(Br)=CC
Computed Properties
- Exact Mass: 161.96801
- Monoisotopic Mass: 161.968
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 1
- Heavy Atom Count: 7
- Rotatable Bond Count: 1
- Complexity: 105
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 1
- Topological Polar Surface Area: 17.1A^2
Experimental Properties
- Density: 1.420±0.06 g/cm3(Predicted)
- Boiling Point: 190.7±23.0 °C(Predicted)
- PSA: 17.07
3-Penten-2-one,3-bromo- Related Literature
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J. Matthew Kurley,Phillip W. Halstenberg,Abbey McAlister,Stephen Raiman,Richard T. Mayes RSC Adv., 2019,9, 25602-25608
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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Ana G. Neo,Ana Bornadiego,Jesús Díaz,Stefano Marcaccini,Carlos F. Marcos Org. Biomol. Chem., 2013,11, 6546-6555
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Chung-Sung Yang,Mong-Shian Shih,Fang-Yi Chang New J. Chem., 2006,30, 729-735
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M. Zeiger,N. J?ckel,P. Strubel,L. Borchardt,R. Reinhold,W. Nickel,J. Eckert,V. Presser,S. Kaskel J. Mater. Chem. A, 2015,3, 17983-17990
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