Cas no 1580-53-6 (Benzoic acid, 2-benzoyl-3-fluoro-)
1580-53-6 structure
Product Name:Benzoic acid, 2-benzoyl-3-fluoro-
CAS No:1580-53-6
MF:C14H9FO3
MW:244.217867612839
CID:1336189
PubChem ID:69335191
Update Time:2025-04-20
Benzoic acid, 2-benzoyl-3-fluoro- Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid, 2-benzoyl-3-fluoro-
- 1580-53-6
- benzoic acid,2-benzoyl-3-fluoro-
- SCHEMBL5158216
-
- Inchi： 1S/C14H9FO3/c15-11-8-4-7-10(14(17)18)12(11)13(16)9-5-2-1-3-6-9/h1-8H,(H,17,18)
- InChI Key： CPILDFMLLCHUSE-UHFFFAOYSA-N
- SMILES： FC1=CC=CC(C(=O)O)=C1C(C1C=CC=CC=1)=O
Computed Properties
- Exact Mass: 244.05357
- Monoisotopic Mass: 244.054
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 18
- Rotatable Bond Count: 3
- Complexity: 323
- 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
- Topological Polar Surface Area: 54.4A^2
- XLogP3: 2.9
Experimental Properties
- PSA: 54.37
Benzoic acid, 2-benzoyl-3-fluoro- 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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Huading Zhang,Lee R. Moore,Maciej Zborowski,P. Stephen Williams,Shlomo Margel,Jeffrey J. Chalmers Analyst, 2005,130, 514-527
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Bo Wei,Zhenyu Liu,Chen Xie,Shu Yang,Wentao Tang,Aiwei Gu,Wing-Tak Wong,Ka-Leung Wong J. Mater. Chem. C, 2015,3, 12322-12327
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Jacob S. Jordan,Evan R. Williams Analyst, 2021,146, 2617-2625
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