4-tert-Butyl-2-ethoxy-benzoic acid - CAS 796875-53-1

Catalog:	BB036401
Product Name:	4-tert-Butyl-2-ethoxy-benzoic acid
CAS:	796875-53-1
Synonyms:	4-tert-butyl-2-ethoxybenzoic acid; 4-tert-butyl-2-ethoxybenzoic acid

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Computed Properties

IUPAC Name:	4-tert-butyl-2-ethoxybenzoic acid
Description:	4-tert-Butyl-2-ethoxy-benzoic acid (CAS# 796875-53-1) is a useful research chemical.
Molecular Weight:	222.28
Molecular Formula:	C13H18O3
Canonical SMILES:	CCOC1=C(C=CC(=C1)C(C)(C)C)C(=O)O
InChI:	InChI=1S/C13H18O3/c1-5-16-11-8-9(13(2,3)4)6-7-10(11)12(14)15/h6-8H,5H2,1-4H3,(H,14,15)
InChI Key:	UZRSFWUQUGFVBS-UHFFFAOYSA-N
Boiling Point:	329.6 °C at 760 mmHg
Density:	1.062 g/cm³
MDL:	MFCD07366640
LogP:	3.08100

Publication Number	Title	Priority Date
WO-2020232115-A1	Bifunctional nutlin-lenalidomide derivatives ((4,5-dihydro-1h-imidazole-1-carbonyl)piperazin-1-yl-[linker]-1-oxoisoindolin-2-yl)piperidine-2,6-dione derivatives) as mdm2 degraders and mdm2-p53 inhibitors for use in cancer therapy	20190514
US-2021113559-A1	Pyrimidine derivatives as pge2 receptor modulators	20170518
CN-106103431-A	Hydroxyformamide derivatives and application thereof	20140110
WO-2008062861-A1	Extract powder of indigo-containing plant, method for production thereof, and use thereof	20061124
AU-2006319248-A1	2,4,5-triphenyl imidazoline derivatives as inhibitors of the interaction between P53 and MDM2 proteins for use as anticancer agents	20051201

PMID	Publication Date	Title	Journal
21667235	20110801	Level and fate of etoxazole in green bean (Phaseolus vulgaris)	Bulletin of environmental contamination and toxicology

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GHS Hazard Statement:	H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement:	P273, P391, and P501
Signal Word:	Warning

Complexity:	242
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	222.125594432
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	222.125594432
Rotatable Bond Count:	4
Topological Polar Surface Area:	46.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.5