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Ethyl 3-(3,4-Difluorophenyl)-3-oxopropanoate

Ethyl 3-(3,4-Difluorophenyl)-3-oxopropanoate - CAS 252955-07-0

Catalog:	BB018849
Product Name:	Ethyl 3-(3,4-Difluorophenyl)-3-oxopropanoate
CAS:	252955-07-0
Synonyms:	3-(3,4-difluorophenyl)-3-oxopropanoic acid ethyl ester; ethyl 3-(3,4-difluorophenyl)-3-oxopropanoate

Technical Data

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Computed Properties

IUPAC Name:	ethyl 3-(3,4-difluorophenyl)-3-oxopropanoate
Description:	Ethyl 3-(3,4-Difluorophenyl)-3-oxopropanoate (CAS# 252955-07-0) is a useful research chemical.
Molecular Weight:	228.19
Molecular Formula:	C11H10F2O3
Canonical SMILES:	CCOC(=O)CC(=O)C1=CC(=C(C=C1)F)F
InChI:	InChI=1S/C11H10F2O3/c1-2-16-11(15)6-10(14)7-3-4-8(12)9(13)5-7/h3-5H,2,6H2,1H3
InChI Key:	IEJMFJYBMANBQM-UHFFFAOYSA-N
Boiling Point:	89 °C / 0.4 mmHg
LogP:	2.10070

Publication Number	Title	Priority Date
WO-2019141957-A1	N-pyrimidinyl hydroxy pyrazole derivatives and uses thereof	20180119
AU-2018360270-A1	Bicyclic sulfones and sulfoxides and methods of use thereof	20171031
CN-111278809-A	Bicyclic sulfones and sulfoxides, and methods of use thereof	20171031
TW-201922748-A	Bicyclic guanidines and guanidines and methods of use thereof	20171031
US-2019127382-A1	Bicyclic sulfones and sulfoxides and methods of use thereof	20171031

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Carbonyl Compounds

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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:	268
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	228.0598005
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	228.0598005
Rotatable Bond Count:	5
Topological Polar Surface Area:	43.4
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.2