AG003JYH

58808-59-6 | 4-(Trifluoroacetyl)Benzoic Acid

AG003JYH

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CAS Number	58808-59-6
Catalog Number	AG003JYH(AGN-PC-0JMTCP)
Chemical Name	4-(Trifluoroacetyl)Benzoic Acid
IUPAC Name	4-(2,2,2-trifluoroacetyl)benzoic acid
InChI	InChI=1S/C9H5F3O3/c10-9(11,12)7(13)5-1-3-6(4-2-5)8(14)15/h1-4H,(H,14,15)
InChI Key	WLTZCRCZDLLXQP-UHFFFAOYSA-N
MDL Number	MFCD00052340
Molecular Formula	C9H5F3O3
Molecular Weight	218.1294
SMILES	O=C(O)C1=CC=C(C(C(F)(F)F)=O)C=C1
Synonyms	4-(Trifluoroacetyl)benzoic acid, 58808-59-6, 4-(2,2,2-trifluoroacetyl)benzoic acid, WLTZCRCZDLLXQP-UHFFFAOYSA-N, Benzoic acid, 4-(trifluoroacetyl)-, MFCD00052340, 4-(2,2,2-Trifluoro-acetyl)-benzoic acid, 4-Carboxy-alpha,alpha,alpha-trifluoroacetophenone, 4-Carboxy-A,A,A-Trifluoroacetophenone, PubChem13997, ACMC-1ATST, Benzoic acid, 4-(trifluoroacetyl)- (9CI), AC1L3NH0, 4-trifluoroacetylbenzoic acid, AC1Q734R, CHEMBL315715, SCHEMBL1421656, CTK5A8917, KS-00003QWE, DTXSID30207540, ZINC2169276, ZX-AP002989, BBL100002, KM0245, LABOTEST-BB LT00454127, PC7214, SBB057880, STL383182, AKOS000441953, AS06955, CM12885, MCULE-2239142727, PS-6795, 4'-Carboxy-2,2,2-trifluoroacetophenone, AJ-33960, AK156561, SC-21269, AX8091681, Benzoic acid,4-(2,2,2-trifluoroacetyl)-, TR-020419, 4-(Trifluoroacetyl)benzoic acid, AldrichCPR, FT-0616866, ST24042801, ST50825684, Z1834, 1-(4-Carboxyphenyl)-2,2,2-trifluoroethan-1-one, 4-(Trifluoroacetyl)benzoic acid, >=97.0% (HPLC), I01-7998, InChI=1/C9H5F3O3/c10-9(11,12)7(13)5-1-3-6(4-2-5)8(14)15/h1-4H,(H,14,15, 4- BENZOICACID, C9H5F3O3, CID143579,

Complexity	264
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	218.019g/mol
Formal Charge	0
Heavy Atom Count	15
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	218.131g/mol
Monoisotopic Mass	218.019g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	54.4A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.7

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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