AG002NJU

23516-85-0 | Benzonitrile, 4-(2,2,2-trifluoroacetyl)-

AG002NJU

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CAS Number	23516-85-0
Catalog Number	AG002NJU(AGN-PC-0NKTWK)
Chemical Name	Benzonitrile, 4-(2,2,2-trifluoroacetyl)-
IUPAC Name	4-(2,2,2-trifluoroacetyl)benzonitrile
InChI	InChI=1S/C9H4F3NO/c10-9(11,12)8(14)7-3-1-6(5-13)2-4-7/h1-4H
InChI Key	NBHZKHMJVZRCIY-UHFFFAOYSA-N
MDL Number	MFCD01319971
Molecular Formula	C9H4F3NO
Molecular Weight	199.1294
SMILES	FC(F)(F)C(=O)C1=CC=C(C=C1)C#N
Synonyms	4-(2,2,2-trifluoroacetyl)benzonitrile, 23516-85-0, 4'-CYANO-2,2,2-TRIFLUOROACETOPHENONE, 4-(TRIFLUOROACETYL)BENZONITRILE, SCHEMBL7368558, CTK0J5591, DTXSID10577718, Benzonitrile, 4-(trifluoroacetyl)-, ZINC2378545, 1593AB, FCH843349, MFCD01319971, AKOS006276761, RL02743, ACM23516850, SC-65773, AX8224342, 4-CYANO-2,2,2-TRIFLUOROACETOPHENONE, 4CH-005821, J-513251, C9H4F3NO,

Complexity	268
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	199.024g/mol
Formal Charge	0
Heavy Atom Count	14
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	199.132g/mol
Monoisotopic Mass	199.024g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	40.9A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.3

GHS Hazard and Precautionary Statements

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

Certificate of Analysis

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