Methyl 4-(3-Methoxy-3-oxoprop-1-enyl)benzoate - CAS 20883-94-7

Catalog:	BB058905
Product Name:	Methyl 4-(3-Methoxy-3-oxoprop-1-enyl)benzoate
CAS:	20883-94-7
Synonyms:	4- (3-Methoxy- 3- oxo- 1- propen- 1- yl) benzoic Acid Methyl Ester; p-Carboxycinnamic Acid Dimethyl Ester; Methyl 4-(3-Methoxy-3-oxo-1-propen-1-yl)benzoate; Methyl p-(Carbomethoxy)cinnamate; Methyl p-(Methoxycarbonyl)cinnamate; Methyl (E)-4-(3-Methoxy-3-oxoprop-1-en-1-yl)benzoate

Technical Data

IUPAC Name:	methyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate
Description:	Methyl 4-(3-Methoxy-3-oxoprop-1-enyl)benzoate can be useful in the synthesis and study of self-assembling properties of carbene (NHC) - based metallosurfactant (MS) , NHC- PdMS. It can also be useful in the preparation of fluoroalkyl azides and azirines.
Molecular Weight:	220.22
Molecular Formula:	C12H12O4
Canonical SMILES:	COC(=O)C=CC1=CC=C(C=C1)C(=O)OC
InChI:	InChI=1S/C12H12O4/c1-15-11(13)8-5-9-3-6-10(7-4-9)12(14)16-2/h3-8H,1-2H3/b8-5+
InChI Key:	OHHRWWCYKPUJOW-VMPITWQZSA-N
References:	Taira, T., et al. J. Oleo Sci., 67, 1107 (2018); Xiong, H., et al. NCAOBW, 10, 1 (2019).

Complexity:	275
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Exact Mass:	220.07355886
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	220.07355886
Rotatable Bond Count:	5
Topological Polar Surface Area:	52.6Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.6