Diclofenac Isoproyl Impurity

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CAS Number

1470584-30-5

Synonyms

Isopropyl 2- (2,6-dichlorophenyl) acetate

Molecular Formula

C11H12Cl2O2

Molecular Weight

247.1

API Name

Diclofenac

Chemical Information

Propan-2-yl 2-(2,6-dichlorophenyl)acetate

CAS Number	1470584-30-5
PubChem CID	71627861
IUPAC Name	propan-2-yl 2-(2,6-dichlorophenyl)acetate
Molecular Formula	C11H12Cl2O2
Molecular Weight	247.11
XLogP	3.8
Topological Polar Surface Area	26.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Heavy Atom Count	15
Formal Charge	0
Complexity	209

SMILES

CC(C)OC(=O)CC1=C(C=CC=C1Cl)Cl

InChI

InChI=1S/C11H12Cl2O2/c1-7(2)15-11(14)6-8-9(12)4-3-5-10(8)13/h3-5,7H,6H2,1-2H3

InChIKey

XLDVQLKUCUZLGO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1470584-30-5

CID: 71627861

Formula: C11H12Cl2O2

MW: 247.11

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	247.11
XLogP3	3.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	246.0214350
Monoisotopic Mass	246.0214350
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	209
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
AR-M05381-01	Maraviroc Isoproyl Impurity
AR-D06935-01	Diclofenac Impurity 25
AR-D06938-01	Diclofenac Impurity 28
AR-D06937-01	Diclofenac Impurity 27
AR-D06947-01	Diclofenac Impurity 39
AR-D06930-01	Diclofenac Impurity 19
AR-D06967-01	Diclofenac Impurity 54
AR-D06962-01	Diclofenac Impurity 33
AR-D06959-01	Diclofenac Impurity 3
AR-D06941-01	Diclofenac Impurity 31

Catalog	Name
MBS6062591-01	Diclofenac Alcohol (Diclofenac Impurity)
RM-D030415-01	Diclofenac Impurity O
RM-D030494-01	Diclofenac Impurity 94
TRC-D436455-25MG	Diclofenac Dimer Impurity
009240-01	Diclofenac Alcohol (Diclofenac EP Impurity C)
ID72468-01	Diclofenac impurity B
FD153877-01	Diclofenac impurity F
RM-D030421-01	Diclofenac Impurity U
RM-D030418-01	Diclofenac Impurity R
RM-D030414-01	Diclofenac Impurity N