AG000TSC

129931-45-9 | Benzoic acid, 3-chloro-2-fluoro-5-(trifluoromethyl)-

AG000TSC

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CAS Number	129931-45-9
Catalog Number	AG000TSC(AGN-PC-0PJ3MJ)
Chemical Name	Benzoic acid, 3-chloro-2-fluoro-5-(trifluoromethyl)-
IUPAC Name	3-chloro-2-fluoro-5-(trifluoromethyl)benzoic acid
InChI	InChI=1S/C8H3ClF4O2/c9-5-2-3(8(11,12)13)1-4(6(5)10)7(14)15/h1-2H,(H,14,15)
InChI Key	UINXNXRHKMRASA-UHFFFAOYSA-N
MDL Number	MFCD01631509
Molecular Formula	C8H3ClF4O2
Molecular Weight	242.5548
SMILES	OC(=O)C1=C(F)C(Cl)=CC(=C1)C(F)(F)F
Synonyms	3-Chloro-2-fluoro-5-(trifluoromethyl)benzoic acid, 129931-45-9, 3-Chloro-2-fluoro-5-trifluoromethyl-benzoic acid, RARECHEM AL BE 0499, PubChem4559, ACMC-20a41y, SCHEMBL43365, CTK4B6442, DTXSID10378686, UINXNXRHKMRASA-UHFFFAOYSA-N, ACT11981, KS-00000Z2Z, ZINC2382178, ZX-AP001825, 5516AA, ANW-56180, MFCD01631509, PC0150, SBB064307, AKOS005257761, AC-3934, AS01832, CC-1147, MCULE-9168463215, PS-7551, RTR-004097, AK-33088, AX8085621, CS-0108802, FT-0615330, ST24042010, ST50407404, A19980, C-5939, 2-Fluoro-3-chloro-5-trifluoromethyl-benzoic acid, 3-chloro-2-fluoro-5-trifluoromethyl benzoic acid, 3-Chloro-2-fluoro-5-(trifluoromethyl) benzoic acid, Benzoic acid, 3-chloro-2-fluoro-5-(trifluoromethyl)-, Benzoic acid,3-chloro-2-fluoro-5-(trifluoromethyl)-, AC1MCNEK, C8H3ClF4O2, JRD-0831, CID2773751, AJ-34772, AN-12487, I01-4598, 3-CHLORO-2-FLUORO-5-(TRIFLUOROMETHYL)BENZOICACID, 3-carboxy-5-chloro-4-fluorobenzotrifluoride, 5-chloro-alpha,alpha,alpha,6-tetrafluoro-m-toluic acid,

Complexity	256
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	241.97577g/mol
Formal Charge	0
Heavy Atom Count	15
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	242.55g/mol
Monoisotopic Mass	241.97577g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	37.3Ų
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.1

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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