Cas no 647856-29-9 (Benzoic acid, 4-(phenylmethoxy)-3-(trifluoromethoxy)-)
647856-29-9 structure
Product Name:Benzoic acid, 4-(phenylmethoxy)-3-(trifluoromethoxy)-
CAS No:647856-29-9
MF:C15H11F3O4
MW:312.240655183792
CID:415998
PubChem ID:68685671
Update Time:2025-04-19
Benzoic acid, 4-(phenylmethoxy)-3-(trifluoromethoxy)- Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid, 4-(phenylmethoxy)-3-(trifluoromethoxy)-
- 4-phenylmethoxy-3-(trifluoromethoxy)benzoic acid
- 647856-29-9
- DTXSID00738811
- 4-Benzyloxy-3-trifluoromethoxybenzoic acid
- SCHEMBL3548452
- 4-(Benzyloxy)-3-(trifluoromethoxy)benzoic acid
-
- Inchi： 1S/C15H11F3O4/c16-15(17,18)22-13-8-11(14(19)20)6-7-12(13)21-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,19,20)
- InChI Key： YVHVQBJFJBABMW-UHFFFAOYSA-N
- SMILES： FC(OC1C=C(C(=O)O)C=CC=1OCC1C=CC=CC=1)(F)F
Computed Properties
- Exact Mass: 312.06093
- Monoisotopic Mass: 312.06094331g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 7
- Heavy Atom Count: 22
- Rotatable Bond Count: 5
- Complexity: 366
- 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: 4.3
- Topological Polar Surface Area: 55.8?2
Experimental Properties
- PSA: 55.76
Benzoic acid, 4-(phenylmethoxy)-3-(trifluoromethoxy)- Related Literature
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1. Exclusive enantioselective recognition of glucopyranosides by inherently chiral hemicryptophanes?Olivier Perraud,Alexandre Martinez,Jean-Pierre Dutasta Chem. Commun., 2011,47, 5861-5863
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Shun-Ze Zhan,Mian Li,Xiao-Ping Zhou,Dan Li,Seik Weng Ng RSC Adv., 2011,1, 1457-1459
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Matthew J. Gaunt,Jinquan Yu,Jonathan B. Spencer Chem. Commun., 2001, 1844-1845
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Shintaro Takata,Yoshihiro Miura Phys. Chem. Chem. Phys., 2014,16, 24784-24789
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