AG004OY3

847547-06-2 | 5-Nitro-2-(trifluoromethyl)benzoic acid

AG004OY3

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CAS Number	847547-06-2
Catalog Number	AG004OY3(AGN-PC-0D5JL8)
Chemical Name	5-Nitro-2-(trifluoromethyl)benzoic acid
IUPAC Name	5-nitro-2-(trifluoromethyl)benzoic acid
InChI	InChI=1S/C8H4F3NO4/c9-8(10,11)6-2-1-4(12(15)16)3-5(6)7(13)14/h1-3H,(H,13,14)
InChI Key	XBARJDIECXHLTI-UHFFFAOYSA-N
MDL Number	MFCD13185777
Molecular Formula	C8H4F3NO4
Molecular Weight	235.1169
SMILES	O=C(O)C1=CC([N+]([O-])=O)=CC=C1C(F)(F)F
Synonyms	5-Nitro-2-(trifluoromethyl)benzoic acid, 847547-06-2, SCHEMBL4433793, CTK8C4028, KS-00000QOR, DTXSID40733224, XBARJDIECXHLTI-UHFFFAOYSA-N, ANW-70965, CL9048, MFCD13185777, ZINC85224880, 5-Nitro-2-trifluoromethylbenzoic acid, AKOS016008280, 5-Nitro-2-trifluoromethyl-benzoic acid, AM83210, DS-4402, MP-0979, AK104817, SC-90811, AB0065250, AJ-127635, TC-159710, 4CH-012090, Benzoic acid, 5-nitro-2-(trifluoromethyl)-, ST24024164, Z5179, Z1741981166, C8H4F3NO4, 5-Nitro-2-(trifluoromethyl)benzoicacid,

Complexity	299
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	235.009g/mol
Formal Charge	0
Heavy Atom Count	16
Hydrogen Bond Acceptor Count	7
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	235.118g/mol
Monoisotopic Mass	235.009g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	83.1A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.2

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

Lot Number