AG007P2D

22227-63-0 | Methyl 3-nitro-5-(trifluoromethyl)benzoate

AG007P2D

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CAS Number	22227-63-0
Catalog Number	AG007P2D(AGN-PC-022XD7)
Chemical Name	Methyl 3-nitro-5-(trifluoromethyl)benzoate
IUPAC Name	methyl 3-nitro-5-(trifluoromethyl)benzoate
InChI	InChI=1S/C9H6F3NO4/c1-17-8(14)5-2-6(9(10,11)12)4-7(3-5)13(15)16/h2-4H,1H3
InChI Key	GMGZRXWZOZSBED-UHFFFAOYSA-N
MDL Number	MFCD06637356
Molecular Formula	C9H6F3NO4
Molecular Weight	249.1434
SMILES	O=C(OC)C1=CC(C(F)(F)F)=CC([N+]([O-])=O)=C1
Synonyms	METHYL 3-NITRO-5-(TRIFLUOROMETHYL)BENZOATE, 22227-63-0, SCHEMBL630405, CHEMBL3627912, CTK8C4057, KS-00000QOH, DTXSID90596700, GMGZRXWZOZSBED-UHFFFAOYSA-N, 1253AB, ANW-71004, MFCD06637356, ZINC43861811, AKOS016008007, DS-4305, Methyl 3-nitro-5-trifluoromethylbenzoate, AK104777, CJ-20402, SC-32564, AJ-109067, TC-159749, CS-0041454, ST24047849, TL80090390, 5-trifluoromethyl-3-nitrobenzoate methyl ester, K-6288, A816029, 3-nitro-5-trifluoromethyl-benzoic acid methyl ester, 3-nitro-5-(trifluoromethyl)benzoic acid methyl ester, Benzoic acid, 3-nitro-5-(trifluoromethyl)-, methyl ester, C9H6F3NO4, Methyl3-nitro-5-(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
Signal Words	warning
UN Code

Certificate of Analysis

Lot Number