AG00D8NX

55579-71-0 | 5-(3-CHLORO-PHENYL)-CYCLOHEXANE-1,3-DIONE

AG00D8NX

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CAS Number	55579-71-0
Catalog Number	AG00D8NX(AGN-PC-0JTCDE)
Chemical Name	5-(3-CHLORO-PHENYL)-CYCLOHEXANE-1,3-DIONE
IUPAC Name	5-(3-chlorophenyl)cyclohexane-1,3-dione
InChI	InChI=1S/C12H11ClO2/c13-10-3-1-2-8(4-10)9-5-11(14)7-12(15)6-9/h1-4,9H,5-7H2
InChI Key	YSNSALYPQQBIDC-UHFFFAOYSA-N
MDL Number	MFCD00111880
Molecular Formula	C12H11ClO2
Molecular Weight	222.6675
SMILES	O=C1CC(CC(C2=CC=CC(Cl)=C2)C1)=O
Synonyms	5-(3-chlorophenyl)cyclohexane-1,3-dione, 55579-71-0, 5-(3-Chloro-phenyl)-cyclohexane-1,3-dione, 1,3-Cyclohexanedione, 5-(3-chlorophenyl)-, 1,3-Cyclohexanedione, 5-[3-chlorophenyl]-, Maybridge1_007757, AC1LBPJB, 5-(3-Chlorophenyl)-1,3-cyclohexanedione, SCHEMBL6605801, CHEMBL1938992, CTK5A3824, HMS563I13, DTXSID10343036, YSNSALYPQQBIDC-UHFFFAOYSA-N, ALBB-006877, ANW-60827, MFCD00111880, SBB048425, STK415089, AKOS000265775, ZINC100014325, CCG-250634, MCULE-9564048593, NCGC00339245-01, AS-42072, AB0038119, DB-072014, TR-019590, 5-(3-Chlorophenyl)-1,3-cyclohexanedione #, FT-0679272, R2147, ST45170038, Y5471, AB01331708-02, I14-28547, C12H11ClO2, CID586785, 5- -CYCLOHEXANE-1,3-DIONE, N-(2-methoxyethyl)-6-phenyl[1,2,4]triazolo[4,3-b]pyridazine-3-carboxamide,

Complexity	259
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	222.045g/mol
Formal Charge	0
Heavy Atom Count	15
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	222.668g/mol
Monoisotopic Mass	222.045g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	34.1A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2

GHS Hazard and Precautionary Statements

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

Certificate of Analysis

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