AG00D8NB

55579-77-6 | 5-(2-METHOXY-PHENYL)-CYCLOHEXANE-1,3-DIONE

AG00D8NB

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CAS Number	55579-77-6
Catalog Number	AG00D8NB(AGN-PC-01BQX8)
Chemical Name	5-(2-METHOXY-PHENYL)-CYCLOHEXANE-1,3-DIONE
IUPAC Name	5-(2-methoxyphenyl)cyclohexane-1,3-dione
InChI	InChI=1S/C13H14O3/c1-16-13-5-3-2-4-12(13)9-6-10(14)8-11(15)7-9/h2-5,9H,6-8H2,1H3
InChI Key	KDFGJXOGEXWKQI-UHFFFAOYSA-N
MDL Number	MFCD03844402
Molecular Formula	C13H14O3
Molecular Weight	218.2485
SMILES	O=C1CC(CC(C2=CC=CC=C2OC)C1)=O
Synonyms	5-(2-methoxyphenyl)cyclohexane-1,3-dione, 55579-77-6, 5-(2-Methoxy-phenyl)-cyclohexane-1,3-dione, 5-(2-Methoxyphenyl)-1,3-cyclohexanedione, SCHEMBL643845, CTK1G8446, DTXSID90589293, KDFGJXOGEXWKQI-UHFFFAOYSA-N, ALBB-006878, ZX-AN006512, ZX-CM002876, MFCD03844402, SBB048426, STK415800, AKOS000265776, ZINC100014315, MCULE-3887849781, DA-18494, TR-019592, FT-0679273, ST45122158, Z3593, Y-8215, 5-(2-Methoxyphenyl)cyclohexane-1,3-dione, AldrichCPR, I14-28987, C13H14O3,

Complexity	269
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	218.094g/mol
Formal Charge	0
Heavy Atom Count	16
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	218.252g/mol
Monoisotopic Mass	218.094g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	43.4A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.3

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number