AG00DCSW

52240-25-2 | 4-CHLORO-BETA-METHYL-Y-OXO-BENZENEBUTANOIC ACID

AG00DCSW

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CAS Number	52240-25-2
Catalog Number	AG00DCSW(AGN-PC-0SCGN2)
Chemical Name	4-CHLORO-BETA-METHYL-Y-OXO-BENZENEBUTANOIC ACID
EC Number	610-810-1
IUPAC Name	4-(4-chlorophenyl)-3-methyl-4-oxobutanoic acid
InChI	InChI=1S/C11H11ClO3/c1-7(6-10(13)14)11(15)8-2-4-9(12)5-3-8/h2-5,7H,6H2,1H3,(H,13,14)
InChI Key	SSAOBKRLGFAMTI-UHFFFAOYSA-N
MDL Number	MFCD00156903
Molecular Formula	C11H11ClO3
Molecular Weight	226.6562
SMILES	O=C(O)CC(C)C(C1=CC=C(Cl)C=C1)=O
Synonyms	4-(4-chlorophenyl)-3-methyl-4-oxobutanoic acid, 52240-25-2, 3-(p-Chlorobenzoyl)butyric acid, 4-(4-chlorophenyl)-3-methyl-4-oxobutyric acid, Enamine_000251, AC1MFNVG, Cambridge id 5879341, Oprea1_015005, Oprea1_574022, SCHEMBL2555527, 3-(4-Chlorobenzoyl)butyric Acid, HMS1394L09, MFCD00156903, AKOS001035258, AKOS016875184, MCULE-6541216717, RL03924, NCGC00340182-01, DB-021737, ST24042943, W-6556, AB01333641-02, SR-01000222623, J-513482, SR-01000222623-1, 4-CHLORO-BETA-METHYL-Y-OXO-BENZENEBUTANOIC ACID, 3- -BUTYRICACID, 3-(P-Chlorobenzoyl)-butyric acid, CID2874620, C3290, 36978-49-1,

Complexity	244
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	226.04g/mol
Formal Charge	0
Heavy Atom Count	15
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	226.656g/mol
Monoisotopic Mass	226.04g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	54.4A^2
Undefined Atom Stereocenter Count	1
Undefined Bond Stereocenter Count	0
XLogP3	2.2

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H315-H319
Packing Group
Precautionary statements	P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
UN Code

Certificate of Analysis

Lot Number