Ethyl 4-acetylbenzoate - CAS 38430-55-6

Technical Data

IUPAC Name:	ethyl 4-acetylbenzoate
Description:	Ethyl 4-acetylbenzoate (CAS# 38430-55-6) is used as a reagent to synthesize pyrazoles (e.g. 1H-Pyrazole [P842195]). Ethyl 4-acetylbenzoate is also used as a reagent to synthesize chiral hydrazines (e.g. (S)-[2-(Benzyloxy)propylidene]hydrazinecarboxaldehyde [B288000]) from the catalytic enantioselective hydrogenation of N-alkoxycarbonyl hydrazones.
Molecular Weight:	192.21
Molecular Formula:	C11H12O3
Canonical SMILES:	CCOC(=O)C1=CC=C(C=C1)C(=O)C
InChI:	InChI=1S/C11H12O3/c1-3-14-11(13)10-6-4-9(5-7-10)8(2)12/h4-7H,3H2,1-2H3
InChI Key:	GLOAPLPTWAXAIG-UHFFFAOYSA-N
Boiling Point:	310 ℃ at 760 mmHg
Purity:	95 %
Density:	1.096 g/cm³
Appearance:	White to beige crystalline powder
MDL:	MFCD00013241
LogP:	2.06590

Publication Number	Title	Priority Date
US-2021078275-A1	Foam compositions and uses thereof	20190912
US-2021079186-A1	Foam compositions and uses thereof	20190912
US-2021079188-A1	Foam compositions and uses thereof	20190912
CN-111909133-A	Substituted 1-amino-1H-imidazole-5-carboxamides as brunauer tyrosine kinase inhibitors	20190510
WO-2020228637-A1	Substituted 1-amino-1h-imidazole-5-carboxamide as bruton's tyrosine kinase inhibitors	20190510

Complexity:	215
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	192.078644241
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	192.078644241
Rotatable Bond Count:	4
Topological Polar Surface Area:	43.4
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.9