AG00C73L

40017-76-3 | 3-(2',6'-DIFLUOROPHENYL)-3-OXOPROPANENITRILE

AG00C73L

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CAS Number	40017-76-3
Catalog Number	AG00C73L(AGN-PC-0RLFF9)
Chemical Name	3-(2',6'-DIFLUOROPHENYL)-3-OXOPROPANENITRILE
IUPAC Name	3-(2,6-difluorophenyl)-3-oxopropanenitrile
InChI	InChI=1S/C9H5F2NO/c10-6-2-1-3-7(11)9(6)8(13)4-5-12/h1-3H,4H2
InChI Key	UFGUAZITUTVDOC-UHFFFAOYSA-N
MDL Number	MFCD02260806
Molecular Formula	C9H5F2NO
Molecular Weight	181.1389
SMILES	Fc1cccc(F)c1C(=O)CC#N
Synonyms	40017-76-3, 3-(2,6-difluorophenyl)-3-oxopropanenitrile, 2,6-Difluorobenzoylacetonitrile, 3-(2,6-difluoro-phenyl)-3-oxo-propionitrile, PubChem12031, SCHEMBL7001279, CTK7C9363, DTXSID60504998, AM976, ZINC2579803, 5294AB, MFCD02260806, SBB089760, AKOS000168127, AJ-42867, SC-61453, A6684, FT-0604197, Benzenepropanenitrile, 2,6-difluoro-beta-oxo-, 3-(2',6'-DIFLUOROPHENYL)-3-OXOPROPANENITRILE, C9H5F2NO, 3- -3-OXOPROPANENITRILE,

Complexity	235
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	181.034g/mol
Formal Charge	0
Heavy Atom Count	13
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	181.142g/mol
Monoisotopic Mass	181.034g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	40.9A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.7

GHS Hazard and Precautionary Statements

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

Certificate of Analysis

Lot Number