AG003H3Z

27328-86-5 | 3-(Frifluoromethyl)benzoylacetonitrile

AG003H3Z

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CAS Number	27328-86-5
Catalog Number	AG003H3Z(AGN-PC-0R34ES)
Chemical Name	3-(Frifluoromethyl)benzoylacetonitrile
IUPAC Name	3-oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile
InChI	InChI=1S/C10H6F3NO/c11-10(12,13)8-3-1-2-7(6-8)9(15)4-5-14/h1-3,6H,4H2
InChI Key	GEPORLBYZLQDOB-UHFFFAOYSA-N
MDL Number	MFCD00052315
Molecular Formula	C10H6F3NO
Molecular Weight	213.1559
SMILES	FC(F)(F)C1=CC=CC(=C1)C(=O)CC#N
Synonyms	27328-86-5, 3-Trifluoromethylbenzoylacetonitrile, 3-oxo-3-(3-(trifluoromethyl)phenyl)propanenitrile, 3-Oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile, 3-(TRIFLUOROMETHYL)BENZOYLACETONITRILE, 2-Cyano-3'-(trifluoromethyl)acetophenone, GEPORLBYZLQDOB-UHFFFAOYSA-N, 3-Oxo-3-(3-trifluoromethyl-phenyl)-propionitrile, MFCD00052315, PubChem12076, ACMC-1CBHG, AC1LAU3C, Maybridge1_000123, MixCom1_000233, SCHEMBL139194, CTK3J5344, DTXSID40334311, ZINC128855, KS-00000C5I, ZX-AP011714, ANW-73976, FCH030264, PC7586, SBB094753, 3-(Frifluoromethyl)benzoylacetonitrile, AKOS000180384, 3-(trifluoromethyl)benzoyl acetonitrile, BBV-072736, CCG-255895, DA-0827, MCULE-2873696424, RP12369, RTR-012285, VZ27264, ACM27328865, AJ-12036, SY023818, ZB004489, AX8081051, TR-012285, A5314, CS-0059264, FT-0604222, ST50406979, 2-CYANO-3-(TRIFLUOROMETHYL)ACETOPHENONE, EN300-186991, Z-3458, beta-oxo-3-(trifluoromethyl)benzenepropanenitrile, MFCD00052315 (97+%), 3-(Trifluoromethyl)benzoylacetonitrile, AldrichCPR, 3-oxo-3-[3-(trifluoromethyl)phenyl]propionitrile, J-513000, 3-Oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile #, I14-30642, Z1895741179, 2-Cyano-3 inverted exclamation mark -(trifluoromethyl)acetophenone, 3- BENZOYLACETONITRILE, CID520304, ZINC00128855, Benzenepropanenitrile, beta-oxo-3-(trifluoromethyl)-,

Complexity	289
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	213.04g/mol
Formal Charge	0
Heavy Atom Count	15
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	213.159g/mol
Monoisotopic Mass	213.04g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	40.9A^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	P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501
UN Code	\N

Certificate of Analysis

Lot Number