AG00GUQ3

887350-95-0 | 2-Trifluoromethyl-5-nitrobenzonitrile

AG00GUQ3

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CAS Number	887350-95-0
Catalog Number	AG00GUQ3(AGN-PC-00MP2X)
Chemical Name	2-Trifluoromethyl-5-nitrobenzonitrile
IUPAC Name	5-nitro-2-(trifluoromethyl)benzonitrile
InChI	InChI=1S/C8H3F3N2O2/c9-8(10,11)7-2-1-6(13(14)15)3-5(7)4-12/h1-3H
InChI Key	KGIRDFJKJWPGLT-UHFFFAOYSA-N
MDL Number	MFCD08448277
Molecular Formula	C8H3F3N2O2
Molecular Weight	216.1168
SMILES	N#CC1=CC([N+]([O-])=O)=CC=C1C(F)(F)F
Synonyms	5-nitro-2-(trifluoromethyl)benzonitrile, 887350-95-0, 2-Trifluoromethyl-5-nitrobenzonitrile, PubChem18468, DTXSID10541651, KS-000011JM, CL9063, MFCD08448277, ZINC35635680, AKOS015890240, 2-CYANO-4-NITROBENZOTRIFLUORIDE, TF10141, AC-28679, AJ-91931, AK135188, AS-46192, SC-88653, AX8168152, DB-030873, 4CH-022315, FT-0655260, ST24044918, BENZONITRILE, 5-NITRO-2-(TRIFLUOROMETHYL)-, I01-6270, 5-NITRO-2-(TRIFLUOROMETHYL)BENZENECARBONITRILE, 2-Fluoro-5-nitrobenzonitrile, A15976,

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
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code

Certificate of Analysis

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