Methyl 3-(4-Bromophenyl)-3-oxopropionate - CAS 126629-81-0

Catalog:	BB006620
Product Name:	Methyl 3-(4-Bromophenyl)-3-oxopropionate
CAS:	126629-81-0
Synonyms:	3-(4-bromophenyl)-3-oxopropanoic acid methyl ester; methyl 3-(4-bromophenyl)-3-oxopropanoate

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	methyl 3-(4-bromophenyl)-3-oxopropanoate
Description:	Methyl 3-(4-Bromophenyl)-3-oxopropionate (CAS# 126629-81-0 ) is a useful research chemical.
Molecular Weight:	257.08
Molecular Formula:	C10H9BrO3
Canonical SMILES:	COC(=O)CC(=O)C1=CC=C(C=C1)Br
InChI:	InChI=1S/C10H9BrO3/c1-14-10(13)6-9(12)7-2-4-8(11)5-3-7/h2-5H,6H2,1H3
InChI Key:	SNZLRGHNGDZHTB-UHFFFAOYSA-N
LogP:	2.19490

Publication Number	Title	Priority Date
WO-2020147739-A1	Lysophosphatidic acid receptor antagonists and preparation method therefor	20190115
CZ-2014433-A3	Dyes based on pyrrolinone heterocycle and isoindigo conjugates, processes of their preparation and their use	20140625
CZ-305630-B6	Dyes based on pyrrolinone heterocycle and isoindigo conjugates, methods for their preparation and their use	20140625
EP-3148972-A1	Pyrazolone derivatives as nitroxyl donors	20140527
EP-3148972-B1	Pyrazolone derivatives as nitroxyl donors	20140527

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Related Functional Groups

Carbonyl Compounds

[91125-43-8]
Sulfophenyl nonanoate sodium salt
[1427004-19-0]
DBCO-PEG4-NHS ester
[832741-29-4]
1-(4-Bromo-5-propylthiophen-2-yl)ethanone
[70912-52-6]
1,3-Dioxane-4,6-dione,2,2-dimethyl-5-(2-pyrrolidinylidene)-
[1431966-64-1]
1-{2-[(3-Methoxypropyl)amino]-4-methyl-1,3-thiazol-5-yl}ethanone hydrochloride
[91552-11-3]
2-(3-Chlorophenyl)cyclopropanecarboxylic Acid

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:	219
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	255.97351
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	255.97351
Rotatable Bond Count:	4
Topological Polar Surface Area:	43.4
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.3