1,4-Phenylenediacetic Acid Ethyl Ester - CAS 113520-36-8

Catalog:	BB076524
Product Name:	1,4-Phenylenediacetic Acid Ethyl Ester
CAS:	113520-36-8
Synonyms:	1,4-Benzenediacetic Acid Ethyl Ester; p-Benzenediacetic Acid Ethyl Ester; p-Phenylenediacetic Acid Ethyl Ester

Technical Data

IUPAC Name:	2-[4-(2-ethoxy-2-oxoethyl)phenyl]acetate
Description:	1,4-Phenylenediacetic Acid Eethyl Ester is an arendiacetic ester used in the preparation of potent β-3 receptor agonist.
Molecular Weight:	222.24
Molecular Formula:	C12H14O4
Canonical SMILES:	CCOC(=O)CC1=CC=C(C=C1)CC(=O)[O-]
InChI:	InChI=1S/C12H14O4/c1-2-16-12(15)8-10-5-3-9(4-6-10)7-11(13)14/h3-6H,2,7-8H2,1H3,(H,13,14)/p-1
InChI Key:	YFPODNJJKNPQDP-UHFFFAOYSA-M
Melting Point:	69-71°C
Solubility:	DMSO (Slightly), Methanol (Slightly)
Appearance:	White to Off-White Solid
Storage:	Refrigerator
References:	Badland, M. et al. Green Chem., 13, 2888 (2011).

Complexity:	236
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	221.08138389
Formal Charge:	-1
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	221.08138389
Rotatable Bond Count:	5
Topological Polar Surface Area:	66.4Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.4