Cas no 657395-41-0 (Benzoic acid, 4-(4-carboxyphenoxy)-3-(trifluoromethyl)-)
657395-41-0 structure
Product Name:Benzoic acid, 4-(4-carboxyphenoxy)-3-(trifluoromethyl)-
CAS No:657395-41-0
MF:C15H9F3O5
MW:326.224175214767
CID:1693059
PubChem ID:71375403
Update Time:2025-04-21
Benzoic acid, 4-(4-carboxyphenoxy)-3-(trifluoromethyl)- Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid, 4-(4-carboxyphenoxy)-3-(trifluoromethyl)-
- 4-(4-carboxyphenoxy)-3-(trifluoromethyl)benzoic acid
- PGUNKOOZQQLXPK-UHFFFAOYSA-N
- 657395-41-0
- DTXSID20798139
-
- Inchi： 1S/C15H9F3O5/c16-15(17,18)11-7-9(14(21)22)3-6-12(11)23-10-4-1-8(2-5-10)13(19)20/h1-7H,(H,19,20)(H,21,22)
- InChI Key： PGUNKOOZQQLXPK-UHFFFAOYSA-N
- SMILES： FC(C1C=C(C(=O)O)C=CC=1OC1C=CC(C(=O)O)=CC=1)(F)F
Computed Properties
- Exact Mass: 326.04017
- Monoisotopic Mass: 326.04020787g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 8
- Heavy Atom Count: 23
- Rotatable Bond Count: 4
- Complexity: 443
- 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: 3.4
- Topological Polar Surface Area: 83.8?2
Experimental Properties
- PSA: 83.83
Benzoic acid, 4-(4-carboxyphenoxy)-3-(trifluoromethyl)- Related Literature
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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Chung-Sung Yang,Mong-Shian Shih,Fang-Yi Chang New J. Chem., 2006,30, 729-735
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Zhixia Liu,Tingjian Chen,Floyd E. Romesberg Chem. Sci., 2017,8, 8179-8182
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Brindha J.,Balamurali M. M.,Kaushik Chanda RSC Adv., 2019,9, 34720-34734
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