Diethyl Isophthalate - CAS 636-53-3

Catalog:	BB032228
Product Name:	Diethyl Isophthalate
CAS:	636-53-3
Synonyms:	benzene-1,3-dicarboxylic acid diethyl ester; diethyl benzene-1,3-dicarboxylate

Technical Data

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Computed Properties

IUPAC Name:	diethyl benzene-1,3-dicarboxylate
Description:	Diethyl Isophthalate (CAS# 636-53-3) is a useful research chemical compound.
Molecular Weight:	222.24
Molecular Formula:	C12H14O4
Canonical SMILES:	CCOC(=O)C1=CC(=CC=C1)C(=O)OCC
InChI:	InChI=1S/C12H14O4/c1-3-15-11(13)9-6-5-7-10(8-9)12(14)16-4-2/h5-8H,3-4H2,1-2H3
InChI Key:	JLVWYWVLMFVCDI-UHFFFAOYSA-N
Boiling Point:	302 °C at 760 mmHg
Melting Point:	11.5 °C
Density:	1.121 g/cm³
Solubility:	INSOL IN WATER
Appearance:	Liquid (mp = 11.5 deg c)
LogP:	2.04000

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PMID	Publication Date	Title	Journal
22346917	20120201	1,3-Dimethyl 5-(4,4,5,5-tetra-methyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxyl-ate	Acta crystallographica. Section E, Structure reports online

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Related Functional Groups

Carbonyl Compounds

[89908-23-6]
2-Propenoic acid, 2-(3',3'-dimethyl-6-nitrospiro[2H-1-benzopyran-2,2'-[2H]indol]-1'(3'H)-yl)ethyl ester
[87-88-7]
Chloranilic acid
[1427004-19-0]
DBCO-PEG4-NHS ester
[959574-98-2]
(3-Phenyl-1H-pyrazol-1-yl)acetic acid
[55441-25-3]
1-(2-Cyanophenyl)urea
[1018125-51-3]
2-(6-Ethyl-3-methyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-1-yl)acetic acid

Complexity:	225
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	222.08920892
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	222.08920892
Rotatable Bond Count:	6
Topological Polar Surface Area:	52.6
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.9