AG00BXEB

330-17-6 | 4-(TRIFLUOROMETHYLTHIO)BENZOIC ACID

AG00BXEB

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CAS Number	330-17-6
Catalog Number	AG00BXEB(AGN-PC-0KKYIQ)
Chemical Name	4-(TRIFLUOROMETHYLTHIO)BENZOIC ACID
IUPAC Name	4-(trifluoromethylsulfanyl)benzoic acid
InChI	InChI=1S/C8H5F3O2S/c9-8(10,11)14-6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)
InChI Key	UMOGQQWVQUQTQA-UHFFFAOYSA-N
MDL Number	MFCD00040906
Molecular Formula	C8H5F3O2S
Molecular Weight	222.1843
SMILES	OC(=O)C1=CC=C(SC(F)(F)F)C=C1
Synonyms	4-(Trifluoromethylthio)benzoic acid, 330-17-6, 4-((Trifluoromethyl)thio)benzoic acid, 4-[(trifluoromethyl)sulfanyl]benzoic acid, 4-(trifluoromethylsulfanyl)benzoic Acid, 4-Trifluoromethylsulfanyl-benzoic acid, MFCD00040906, 4-[(trifluoromethyl)-mercapto]-benzoic acid, 4-[(trifluoromethyl)thio]benzoic acid, PubChem13674, ACMC-209hxv, AC1MCS12, AC1Q73H3, AC1Q73H4, CHEMBL319591, SCHEMBL1015553, CTK3J4874, DTXSID70380684, UMOGQQWVQUQTQA-UHFFFAOYSA-N, 4-(Trifluoromethylthio)benzoicAcid, ZINC156436, ACT04670, JRD-0691, 4-(trifluoromethyl-thio)benzoic acid, ANW-27521, CT-410, SBB063344, AKOS001215314, ACN-050969, LS11660, MCULE-8270897810, PS-7826, RTR-013844, TRA0016077, VZ28044, KS-000014S1, NCGC00337855-01, AJ-13806, AN-44342, 4-(Trifluoromethylthio)benzoic acid, 97%, 4-[(Trifluoromethyl)sulphanyl]benzoic acid, Benzoic acid, 4-[(trifluoromethyl)thio]-, AB0010946, DB-048314, TL8002491, TR-013844, FT-0617325, ST24028720, ST50825726, EN300-21711, K-7626, AB01329956-02, I01-1361, Z169856796, C8H5F3O2S, 4-((Trifluoromethyl)thio)benzoicacid, CID2777858, (4-trifluoromethylsulfanyl-phenyl)-methanol, T2390, 4-(Trifluoromethylthio)benzoic acid, 98% - 1G 1g,

Complexity	209
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	221.996g/mol
Formal Charge	0
Heavy Atom Count	14
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	222.181g/mol
Monoisotopic Mass	221.996g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	62.6A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.9

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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