Methyl 5-Bromo-4-oxopentanoate - CAS 53856-93-2

Catalog:	BB028373
Product Name:	Methyl 5-Bromo-4-oxopentanoate
CAS:	53856-93-2
Synonyms:	5-bromo-4-oxopentanoic acid methyl ester; methyl 5-bromo-4-oxopentanoate

Technical Data

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Computed Properties

IUPAC Name:	methyl 5-bromo-4-oxopentanoate
Description:	Methyl 5-Bromo-4-oxopentanoate (CAS# 53856-93-2) is a useful reagent in synthesis of (acetyl)hydroxyfurans and furanalkanoates.
Molecular Weight:	209.04
Molecular Formula:	C6H9BrO3
Canonical SMILES:	COC(=O)CCC(=O)CBr
InChI:	InChI=1S/C6H9BrO3/c1-10-6(9)3-2-5(8)4-7/h2-4H2,1H3
InChI Key:	AUQDWNOSVDUIAT-UHFFFAOYSA-N
MDL:	MFCD18800850
LogP:	0.90360

Publication Number	Title	Priority Date
CN-113416142-A	Preparation method of 5-ALA intermediate 5-bromolevulinate	20210622
WO-2021066559-A1	N-(1h-imidazol-2-yl)benzamide compound and pharmaceutical composition comprising the same as active ingredient	20191002
WO-2020200899-A1	Novel compounds and pharmaceutical compositions thereof for the treatment of inflammatory disorders	20190329
WO-2020164973-A1	Pyridazinium compounds for use in a method of controlling unwanted plant growth	20190214
TW-202045005-A	Herbicidal compounds	20190214

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Carbonyl Compounds

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GHS Hazard Statement:	H303 (100%): May be harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	133
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	207.97351
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	207.97351
Rotatable Bond Count:	5
Topological Polar Surface Area:	43.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.7