Ethyl 4-Bromo-3-oxobutanoate - CAS 13176-46-0

Catalog:	BB007492
Product Name:	Ethyl 4-Bromo-3-oxobutanoate
CAS:	13176-46-0
Synonyms:	4-bromo-3-oxobutanoic acid ethyl ester; ethyl 4-bromo-3-oxobutanoate

Technical Data

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Computed Properties

IUPAC Name:	ethyl 4-bromo-3-oxobutanoate
Description:	Ethyl 4-Bromo-3-oxobutanoate (CAS# 13176-46-0) is a useful research chemical.
Molecular Weight:	209.04
Molecular Formula:	C6H9BrO3
Canonical SMILES:	CCOC(=O)CC(=O)CBr
InChI:	InChI=1S/C6H9BrO3/c1-2-10-6(9)3-5(8)4-7/h2-4H2,1H3
InChI Key:	MGDWUTQKXCZNAJ-UHFFFAOYSA-N
Boiling Point:	231.6 °C
Density:	1.511 g/cm³
Appearance:	Light brown clear liquid
Storage:	Keep in dark place, Sealed in dry, 2-8 °C
MDL:	MFCD07783015
LogP:	0.90360

Publication Number	Title	Priority Date
CN-113024446-A	Method for preparing amlodipine besylate intermediate by using micro-reaction device	20210315
CN-112374994-A	Preparation method of pentafluoroaniline	20201208
US-2021230173-A1	Heterocyclic lsf inhibitors and their uses	20200124
WO-2021150835-A1	Heterocyclic lsf inhibitors and their uses	20200124
CN-110964010-A	Preparation method of minodronate intermediate	20191129

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, 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:	1