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Methyl 3-[4-(tert-Butyl)phenyl]-3-oxopropionate

Methyl 3-[4-(tert-Butyl)phenyl]-3-oxopropionate - CAS 200280-57-5

Catalog:	BB015457
Product Name:	Methyl 3-[4-(tert-Butyl)phenyl]-3-oxopropionate
CAS:	200280-57-5
Synonyms:	3-(4-tert-butylphenyl)-3-oxopropanoic acid methyl ester; methyl 3-(4-tert-butylphenyl)-3-oxopropanoate

Technical Data

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Computed Properties

IUPAC Name:	methyl 3-(4-tert-butylphenyl)-3-oxopropanoate
Description:	Methyl 3-[4-(tert-Butyl)phenyl]-3-oxopropionate (CAS# 200280-57-5 ) is a useful research chemical.
Molecular Weight:	234.29
Molecular Formula:	C14H18O3
Canonical SMILES:	CC(C)(C)C1=CC=C(C=C1)C(=O)CC(=O)OC
InChI:	InChI=1S/C14H18O3/c1-14(2,3)11-7-5-10(6-8-11)12(15)9-13(16)17-4/h5-8H,9H2,1-4H3
InChI Key:	SZYLQWHNAKARMD-UHFFFAOYSA-N
LogP:	2.72990

Publication Number	Title	Priority Date
EP-3148972-A1	Pyrazolone derivatives as nitroxyl donors	20140527
EP-3148972-B1	Pyrazolone derivatives as nitroxyl donors	20140527
TW-201625552-A	Pyrazolone derivative as a nitroxide group	20140527
TW-I659950-B	Pyrazolone derivative as a nitroxide group	20140527
US-2015344437-A1	Pyrazolone derivatives as nitroxyl donors	20140527

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Related Functional Groups

Carbonyl Compounds

[5650-34-0]
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[1427004-19-0]
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[17746-05-3]
Undecanoyl chloride
[1018141-88-2]
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[957292-12-5]
2-(3-Cyclopropyl-1H-pyrazol-1-yl)acetic acid
[927676-51-5]
2-(6-Bromo-3-indolyl)-2-oxoacetic Acid

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]; H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]; H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	280
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	234.125594432
Formal Charge:	0
Heavy Atom Count:	17
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	234.125594432
Rotatable Bond Count:	5
Topological Polar Surface Area:	43.4
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.3