Diethyl 2- (4-fluorophenyl) malonate

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CAS Number

2965-90-4

Chemical Information

Diethyl 2-(4-fluorophenyl)malonate

CAS Number	2965-90-4
PubChem CID	2782660
IUPAC Name	diethyl 2-(4-fluorophenyl)propanedioate
Molecular Formula	C13H15FO4
Molecular Weight	254.25
XLogP	2.7
Topological Polar Surface Area	52.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Heavy Atom Count	18
Formal Charge	0
Complexity	267

SMILES

CCOC(=O)C(C1=CC=C(C=C1)F)C(=O)OCC

InChI

InChI=1S/C13H15FO4/c1-3-17-12(15)11(13(16)18-4-2)9-5-7-10(14)8-6-9/h5-8,11H,3-4H2,1-2H3

InChIKey

QHPZGTQIXUSMBA-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2965-90-4

CID: 2782660

Formula: C13H15FO4

MW: 254.25

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	254.25
XLogP3	2.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Exact Mass	254.09543712
Monoisotopic Mass	254.09543712
Topological Polar Surface Area	52.6 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	267
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
sc-268886	Diethyl (2,4-dichlorophenyl) malonate
sc-326794	Diethyl [ (2,4-dinitrophenyl) amino]malonate
sc-311316A	Diethyl 2-[ (4-methoxyphenyl) methylene]malonate
sc-311316	Diethyl 2-[ (4-methoxyphenyl) methylene]malonate
sc-300440	Diethyl 2-[ (4-methylphenyl) methylene]malonate
sc-268887	Diethyl (2,4,6-trifluorophenyl) malonate
sc-268885	Diethyl (2-pentyl) malonate
sc-311315	Diethyl 2- (dimethylamino) malonate
sc-257340	Diethyl malonate-2-13C
sc-311315A	Diethyl 2- (dimethylamino) malonate

Catalog	Name
446776-01	Diethyl 2- (4-fluorophenyl) malonate
PC31868-01	Diethyl 2- (4-chloro-2-fluorophenyl) malonate
FD95922-01	Diethyl [[ (3-chloro-4-fluorophenyl) amino]methylene]malonate
PC1003922-01	Diethyl (4-fluorobenzoyl) malonate
TRC-D444845-250MG	Diethyl 2-(((3-Chloro-4-fluorophenyl)amino)methylene)malonate
PC10097	Diethyl 2- (2-chloro-6-fluorophenyl) malonate
PC1003750-01	Diethyl 2- (((2-fluorophenyl) amino) methylene) malonate
446777-01	Diethyl 2- (4-Methoxyphenyl) malonate
446775-01	Diethyl 2- (4-Chlorobenzamido) malonate
OR1101812-01	Diethyl 2- (4-chlorobutyl) malonate