AG000J8Z

1227489-72-6 | Benzonitrile, 3-nitro-4-(trifluoromethyl)-

AG000J8Z

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CAS Number	1227489-72-6
Catalog Number	AG000J8Z(AGN-PC-0WAMS3)
Chemical Name	Benzonitrile, 3-nitro-4-(trifluoromethyl)-
IUPAC Name	3-nitro-4-(trifluoromethyl)benzonitrile
InChI	InChI=1S/C8H3F3N2O2/c9-8(10,11)6-2-1-5(4-12)3-7(6)13(14)15/h1-3H
InChI Key	MKUMCYKZOUGCDR-UHFFFAOYSA-N
MDL Number	MFCD16606333
Molecular Formula	C8H3F3N2O2
Molecular Weight	216.1168
SMILES	[O-][N+](=O)C1=C(C=CC(=C1)C#N)C(F)(F)F
Synonyms	3-nitro-4-(trifluoromethyl)benzonitrile, 1227489-72-6, 3-nitro-4-trifluoromethylbenzonitrile, AK-61341, CTK8C4435, DTXSID80719941, WT182, KS-00000P2P, 4330AA, ANW-71928, MFCD16606333, WT2244, ZINC85224587, AKOS016007510, DS-14753, AJ-127551, AX8217280, TC-160673, 4CH-002591, Benzonitrile, 3-nitro-4-(trifluoromethyl)-, CS-0028807, ST24042374, Q-9539, C8H3F3N2O2,

Complexity	301
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	216.015g/mol
Formal Charge	0
Heavy Atom Count	15
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	216.119g/mol
Monoisotopic Mass	216.015g/mol
Rotatable Bond Count	0
Topological Polar Surface Area	69.6A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.4

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302+H312+H332-H315-H319-H335
Packing Group
Precautionary statements	P261-P280-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number