AG002A9F

20566-80-7 | Benzonitrile, 3-nitro-5-(trifluoromethyl)-

AG002A9F

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CAS Number	20566-80-7
Catalog Number	AG002A9F(AGN-PC-0N9JF9)
Chemical Name	Benzonitrile, 3-nitro-5-(trifluoromethyl)-
IUPAC Name	3-nitro-5-(trifluoromethyl)benzonitrile
InChI	InChI=1S/C8H3F3N2O2/c9-8(10,11)6-1-5(4-12)2-7(3-6)13(14)15/h1-3H
InChI Key	FSQINZQIPFZWKX-UHFFFAOYSA-N
MDL Number	MFCD03412207
Molecular Formula	C8H3F3N2O2
Molecular Weight	216.1168
SMILES	[N+](=O)([O-])C1=CC(=CC(=C1)C#N)C(F)(F)F
Synonyms	3-Cyano-5-nitrobenzotrifluoride, 20566-80-7, 3-Nitro-5-(trifluoromethyl)benzonitrile, 3-nitro-5-trifluoromethylbenzonitrile, MFCD03412207, Benzonitrile, 3-nitro-5-(trifluoromethyl)-, PubChem4857, SCHEMBL2480998, CTK7C7157, DTXSID10444032, FSQINZQIPFZWKX-UHFFFAOYSA-N, ACT13101, BUTTPARK 100\01-72, KS-00000NL5, ZINC2529881, ZX-AP001017, ANW-51386, CL8197, PC9255, SBB064361, AKOS005063727, AC-4130, AM61837, AS01747, CM13142, DS-0846, RTR-009609, ACM20566807, AJ-38457, AK-34030, AN-12253, BR-34030, SY030511, AB0023299, AX8086305, ST2417676, TL8001702, TR-009609, A4470, FT-0081626, FT-0651196, W4326, 3-nitro-5-(trifluoromethyl)benzenecarbonitrile, MFCD03412207 (95%), B-7776, 3S110800, 3S211025, I01-4696, C8H3F3N2O2, CID10727433,

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-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code	\N

Certificate of Analysis

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