Cas no 16583-04-3 (Benzoic acid,2-bromo-3,4,5,6-tetrafluoro-)
16583-04-3 structure
Product Name:Benzoic acid,2-bromo-3,4,5,6-tetrafluoro-
CAS No:16583-04-3
MF:C7HBrF4O2
MW:272.979255437851
CID:136600
PubChem ID:17750845
Update Time:2025-04-19
Benzoic acid,2-bromo-3,4,5,6-tetrafluoro- Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid,2-bromo-3,4,5,6-tetrafluoro-
- 2-BROMO-3,4,5,6-TETRAFLUOROBENZOIC ACID
- 2-BrC6F4COOH
- 2-Brom-3,4,5,6-tetrafluor-benzoesaeure
- 2-Brom-3.4.5.6-tetrafluor-benzoesaeure
- 2-Bromtetrafluorbenzoesaeure
- AG-E-15436
- AGN-PC-01LRHR
- B161
- CTK4D2183
- FT-0611406
- KB-21130
- SCHEMBL9134557
- 16583-04-3
- AKOS015911893
- DTXSID00590714
- CSQFCJLDFYDOGY-UHFFFAOYSA-N
- 2-Bromo-3,4,5,6-tetrafluorobenzoicacid
-
- Inchi： 1S/C7HBrF4O2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H,13,14)
- InChI Key： CSQFCJLDFYDOGY-UHFFFAOYSA-N
- SMILES： BrC1C(=C(C(=C(C=1C(=O)O)F)F)F)F
Computed Properties
- Exact Mass: 271.90953
- Monoisotopic Mass: 271.90960g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 14
- Rotatable Bond Count: 1
- Complexity: 240
- 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: 2.5
- Topological Polar Surface Area: 37.3?2
Experimental Properties
- PSA: 37.3
Benzoic acid,2-bromo-3,4,5,6-tetrafluoro- Related Literature
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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Kay S. McMillan,Anthony G. McCluskey,Annette Sorensen,Marie Boyd,Michele Zagnoni Analyst, 2016,141, 100-110
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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Alexandre Vimont,Arnaud Travert,Philippe Bazin,Jean-Claude Lavalley,Marco Daturi,Christian Serre,Gérard Férey,Sandrine Bourrelly,Philip L. Llewellyn Chem. Commun., 2007, 3291-3293
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