Cas no 176508-82-0 (Benzoic acid, 4-(difluoromethoxy)-3,5-difluoro-)
176508-82-0 structure
Product Name:Benzoic acid, 4-(difluoromethoxy)-3,5-difluoro-
CAS No:176508-82-0
MF:C8H4F4O3
MW:224.109176635742
CID:1364239
PubChem ID:19956752
Update Time:2025-04-20
Benzoic acid, 4-(difluoromethoxy)-3,5-difluoro- Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid, 4-(difluoromethoxy)-3,5-difluoro-
- SCHEMBL6740471
- 176508-82-0
- AKOS018446986
- HFLCGDGUPMGALR-UHFFFAOYSA-N
- 3,5-Difluoro-4-(difluoromethoxy)benzoic acid
- 4-(difluoromethoxy)-3,5-difluorobenzoic acid
-
- Inchi： 1S/C8H4F4O3/c9-4-1-3(7(13)14)2-5(10)6(4)15-8(11)12/h1-2,8H,(H,13,14)
- InChI Key： HFLCGDGUPMGALR-UHFFFAOYSA-N
- SMILES： FC1C=C(C(=O)O)C=C(C=1OC(F)F)F
Computed Properties
- Exact Mass: 224.00962
- Monoisotopic Mass: 224.00965663g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 7
- Heavy Atom Count: 15
- Rotatable Bond Count: 3
- Complexity: 224
- 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: 2.6
- Topological Polar Surface Area: 46.5?2
Experimental Properties
- PSA: 46.53
Benzoic acid, 4-(difluoromethoxy)-3,5-difluoro- Related Literature
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Philipp Traber,Stephan Kupfer,Stefanie Gr?fe,Isabelle Baussanne,Martine Demeunynck,Jean-Marie Mouesca,Serge Gambarelli,Vincent Artero,Murielle Chavarot-Kerlidou Chem. Sci., 2018,9, 4152-4159
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Supaporn Sawadjoon,Joseph S. M. Samec Org. Biomol. Chem., 2011,9, 2548-2554
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S. Amaresh,K. Karthikeyan,K. J. Kim,Y. S. Lee RSC Adv., 2014,4, 23107-23115
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Priyambada Nayak,Tanmaya Badapanda,Anil Kumar Singh,Simanchalo Panigrahi RSC Adv., 2017,7, 16319-16331
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