Diethyl Phthalate 99% For Synthesis

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CAS Number

84-66-2

Chemical Information

Diethyl Phthalate

Diethyl phthalate is the diethyl ester of benzene-1,2-dicarboxylic acid. It has a role as a teratogenic agent, a neurotoxin and a plasticiser. It is an ethyl ester, a phthalate ester and a diester.

CAS Number	84-66-2
PubChem CID	6781
IUPAC Name	diethyl benzene-1,2-dicarboxylate
Molecular Formula	C12H14O4
Molecular Weight	222.24
XLogP	2.5
Topological Polar Surface Area	52.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Heavy Atom Count	16
Formal Charge	0
Complexity	223

SMILES

CCOC(=O)C1=CC=CC=C1C(=O)OCC

InChI

InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3

InChIKey

FLKPEMZONWLCSK-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 84-66-2

CID: 6781

Formula: C12H14O4

MW: 222.24

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	222.24
XLogP3	2.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	222.08920892
Monoisotopic Mass	222.08920892
Topological Polar Surface Area	52.6 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	223
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

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