AG003GRN

53882-80-7 | 2-Bromobenzoylacetonitrile

AG003GRN

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CAS Number	53882-80-7
Catalog Number	AG003GRN(AGN-PC-0N953C)
Chemical Name	2-Bromobenzoylacetonitrile
IUPAC Name	3-(2-bromophenyl)-3-oxopropanenitrile
InChI	InChI=1S/C9H6BrNO/c10-8-4-2-1-3-7(8)9(12)5-6-11/h1-4H,5H2
InChI Key	KETIGQNBJUHYCA-UHFFFAOYSA-N
MDL Number	MFCD02260798
Molecular Formula	C9H6BrNO
Molecular Weight	224.0540
SMILES	BrC1=C(C(CC#N)=O)C=CC=C1
Synonyms	2-Bromobenzoylacetonitrile, 53882-80-7, 3-(2-bromophenyl)-3-oxopropanenitrile, 3-(2-bromo-phenyl)-3-oxo-propionitrile, KETIGQNBJUHYCA-UHFFFAOYSA-N, BENZENEPROPANENITRILE, 2-BROMO-BETA-OXO-, o-Bromophenacyl cyanide, 3-(2-bromophenyl)-3-oxo-propanenitrile, PubChem12044, AC1Q24FN, SCHEMBL1998027, CTK4J8918, DTXSID90443760, BUTTPARK 35\09-88, KS-00000C3S, ZINC2579795, ZX-AT008417, AM1058, ANW-47879, Benzenepropanenitrile,2-bromo-b-oxo-, MFCD02260798, OR7014, SBB019279, STK662212, WT1217, 3-(2-bromophenyl)-3-oxopropanitrile, AKOS000181322, 2-(2-bromophenyl)-2-oxoethyl cyanide, AB11732, BBV-073671, FCH5631513, MCULE-7390667737, 3-Oxo-3-(2-bromophenyl)propiononitrile, 3-(2'-Bromophenyl)-3-oxopropanenitrile, AJ-42861, AK-44382, AN-40661, BC003628, BR-44382, CJ-10195, SC-40989, SY017192, AB0025364, AB1007800, AX8028983, DB-038160, ST2404281, ST4147510, TC-136624, 4CH-017899, FT-0604208, W6817, 3-(2-BROMOPHENYL)-3-OXO-PROPIONITRILE, Z-4401, MFCD02260798 (97+%), 882B807, I01-5083, 53882-80-7 3-(2-bromophenyl)-3-oxopropanenitrile, C9H6BrNO, ACN-030277, CID10704334, A7823,

Complexity	218
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	222.963g/mol
Formal Charge	0
Heavy Atom Count	12
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	224.057g/mol
Monoisotopic Mass	222.963g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	40.9A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.2

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P260-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338
UN Code

Certificate of Analysis

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