Cas no 651331-96-3 (Benzoic acid, 4-(2,2-difluoroethoxy)-2-hydroxy-)
651331-96-3 structure
Product Name:Benzoic acid, 4-(2,2-difluoroethoxy)-2-hydroxy-
CAS No:651331-96-3
MF:C9H8F2O4
MW:218.154230117798
CID:405499
PubChem ID:10242483
Update Time:2025-04-19
Benzoic acid, 4-(2,2-difluoroethoxy)-2-hydroxy- Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid, 4-(2,2-difluoroethoxy)-2-hydroxy-
- 4-(2,2-difluoroethoxy)-2-hydroxybenzoic acid
- SCHEMBL4411088
- DTXSID10437202
- PDABMVMZLWKORK-UHFFFAOYSA-N
- 651331-96-3
-
- Inchi： 1S/C9H8F2O4/c10-8(11)4-15-5-1-2-6(9(13)14)7(12)3-5/h1-3,8,12H,4H2,(H,13,14)
- InChI Key： PDABMVMZLWKORK-UHFFFAOYSA-N
- SMILES： FC(COC1C=CC(C(=O)O)=C(C=1)O)F
Computed Properties
- Exact Mass: 218.03904
- Monoisotopic Mass: 218.03906506g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 15
- Rotatable Bond Count: 4
- Complexity: 222
- 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: 2.8
- Topological Polar Surface Area: 66.8?2
Experimental Properties
- PSA: 66.76
Benzoic acid, 4-(2,2-difluoroethoxy)-2-hydroxy- 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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Partha Laskar,Christine Dufès Nanoscale Adv., 2021,3, 6007-6026
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Chung-Sung Yang,Mong-Shian Shih,Fang-Yi Chang New J. Chem., 2006,30, 729-735
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