Ethyl 4-Methylbenzoylformate - CAS 5524-56-1

Catalog:	BB028967
Product Name:	Ethyl 4-Methylbenzoylformate
CAS:	5524-56-1
Synonyms:	2-(4-methylphenyl)-2-oxoacetic acid ethyl ester; ethyl 2-(4-methylphenyl)-2-oxoacetate

Technical Data

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Computed Properties

IUPAC Name:	ethyl 2-(4-methylphenyl)-2-oxoacetate
Description:	Ethyl 4-Methylbenzoylformate (CAS# 5524-56-1 ) is a useful research chemical.
Molecular Weight:	192.21
Molecular Formula:	C11H12O3
Canonical SMILES:	CCOC(=O)C(=O)C1=CC=C(C=C1)C
InChI:	InChI=1S/C11H12O3/c1-3-14-11(13)10(12)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3
InChI Key:	ZGHJACPCSQNDGB-UHFFFAOYSA-N
Boiling Point:	82 °C
Density:	1.106 g/cm³
MDL:	MFCD01311169
LogP:	1.74080

Publication Number	Title	Priority Date
CN-110028407-B	Method for preparing spiro [ cyclopropane-1, 2 ' -indene ] -1 ', 3 ' -diketone compound	20190516
WO-2020209576-A1	Pharmaceutical composition for prevention or treatment of spinal cord injury or spinal stenosis	20190409
KR-20200119204-A	Pharmaceutical composition for prevention or treatment of spinal cord injury or spinal stenosis	20190409
CN-111094557-A	Alcohol dehydrogenase mutant and application thereof in synthesis of diaryl chiral alcohol	20180212
AU-2018350980-A1	Condensed imidazole derivatives substituted by tertiary hydroxy groups as PI3K-gamma inhibitors	20171018

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[55441-25-3]
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GHS Hazard Statement:	H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

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 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.4