Ethyl (3-bromobenzoyl)acetate - CAS 21575-91-7

Catalog:	BB016974
Product Name:	Ethyl (3-bromobenzoyl)acetate
CAS:	21575-91-7
Synonyms:	ethyl 3-(3-bromophenyl)-3-oxopropanoate

Technical Data

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Computed Properties

IUPAC Name:	ethyl 3-(3-bromophenyl)-3-oxopropanoate
Description:	Ethyl (3-bromobenzoyl)acetate (CAS# 21575-91-7) is used in the synthetic preparation of substituted phenylacetate, which useful in the treatment of fibrosis.
Molecular Weight:	271.11
Molecular Formula:	C11H11BrO3
Canonical SMILES:	CCOC(=O)CC(=O)C1=CC(=CC=C1)Br
InChI:	InChI=1S/C11H11BrO3/c1-2-15-11(14)7-10(13)8-4-3-5-9(12)6-8/h3-6H,2,7H2,1H3
InChI Key:	JSVMCOQPWKQNGU-UHFFFAOYSA-N
Boiling Point:	328.7 °C at 760 mmHg
Density:	1.425 g/cm³
MDL:	MFCD03424812
LogP:	2.58500

Publication Number	Title	Priority Date
JP-2020128368-A	Medicine containing an azole-substituted pyridine compound as an active ingredient	20190208
CN-108440291-B	Method for dehydrogenation and self-coupling of 1, 3-dicarbonyl compound under catalysis of visible light	20180326
WO-2017100985-A1	Preparation method for 2,2-dihalo-1,3-dicarbonyl derivatives	20151214
AU-2016281710-A1	3-tetrazolyl-benzene-1,2-disulfonamide derivatives as metallo-beta-lactamase inhibitors	20150626
AU-2016281710-B2	3-tetrazolyl-benzene-1,2-disulfonamide derivatives as metallo-Beta-lactamase inhibitors	20150626

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Related Functional Groups

Carbonyl Compounds

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[87-88-7]
Chloranilic acid
[1383427-98-2]
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[959574-98-2]
(3-Phenyl-1H-pyrazol-1-yl)acetic acid
[70199-62-1]
(4-Pyridyl)acetone Hydrochloride

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	240
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	269.98916
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	269.98916
Rotatable Bond Count:	5
Topological Polar Surface Area:	43.4
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.6