AG000SWM

126541-81-9 | Benzoic acid, 3-nitro-4-(trifluoromethyl)-, methyl ester

AG000SWM

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CAS Number	126541-81-9
Catalog Number	AG000SWM(AGN-PC-0PIBL1)
Chemical Name	Benzoic acid, 3-nitro-4-(trifluoromethyl)-, methyl ester
IUPAC Name	methyl 3-nitro-4-(trifluoromethyl)benzoate
InChI	InChI=1S/C9H6F3NO4/c1-17-8(14)5-2-3-6(9(10,11)12)7(4-5)13(15)16/h2-4H,1H3
InChI Key	DKARPFALPFVMPB-UHFFFAOYSA-N
MDL Number	MFCD09264510
Molecular Formula	C9H6F3NO4
Molecular Weight	249.1434
SMILES	O=C(OC)C1=CC=C(C(F)(F)F)C([N+]([O-])=O)=C1
Synonyms	126541-81-9, Methyl 3-nitro-4-(trifluoromethyl)benzoate, Methyl 3-nitro-4-trifluoromethylbenzoate, METHYL 4-TRIFLUOROMETHYL-3-NITROBENZOATE, Benzoic acid,3-nitro-4-(trifluoromethyl)-, methyl ester, ACMC-20c3vf, methyl 3-nitro-4-trifluoromethyl-benzoate, SCHEMBL13529954, CTK4B5226, DTXSID60649954, CL8574, MFCD09264510, ZINC14989360, AKOS015911880, AM84184, AS02425, RP28844, AJ-66704, AK-46904, AN-32514, AS-46051, AB0030644, AX8031683, DB-007672, TC-030909, 4CH-022249, CS-0044916, FT-0082677, FT-0650573, ST24047848, X2853, 3-Nitro-4-trifluoromethylbenzoic acid methyl ester, J-522202, I14-37538, Benzoic acid, 3-nitro-4-(trifluoromethyl)-, methyl ester, 3-NITRO-4-(TRIFLUOROMETHYL)BENZOIC ACID METHYL ESTER, C9H6F3NO4, RW1551, Methyl3-nitro-4-trifluoromethylbenzoate, Methyl3-nitro-4-(trifluoromethyl)benzoate,

Complexity	312
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	249.025g/mol
Formal Charge	0
Heavy Atom Count	17
Hydrogen Bond Acceptor Count	7
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	249.145g/mol
Monoisotopic Mass	249.025g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	72.1A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.5

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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