Ethyl 3-Chlorobenzoate - CAS 1128-76-3

Catalog:	BB003066
Product Name:	Ethyl 3-Chlorobenzoate
CAS:	1128-76-3
Synonyms:	3-chlorobenzoic acid ethyl ester; ethyl 3-chlorobenzoate

Technical Data

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Computed Properties

IUPAC Name:	ethyl 3-chlorobenzoate
Description:	Ethyl 3-Chlorobenzoate (CAS# 1128-76-3) is a useful research chemical.
Molecular Weight:	184.62
Molecular Formula:	C9H9ClO2
Canonical SMILES:	CCOC(=O)C1=CC(=CC=C1)Cl
InChI:	InChI=1S/C9H9ClO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2H2,1H3
InChI Key:	LVFRSNCBCHABAM-UHFFFAOYSA-N
Boiling Point:	245.2 °C at 760 mmHg
Density:	1.186 g/cm³
Storage:	Sealed in dry, Room Temperature
MDL:	MFCD00013634
LogP:	2.51670

Publication Number	Title	Priority Date
WO-2019188456-A1	Novel anti-tumor agent	20180326
JP-WO2019188456-A1	New antitumor agent	20180326
US-2020339614-A1	Compound and an Organic Semiconducting Layer Comprising the Same	20171220
AU-2018360270-A1	Bicyclic sulfones and sulfoxides and methods of use thereof	20171031
CA-3078688-A1	Bicyclic sulfones and sulfoxides and methods of use thereof	20171031

PMID	Publication Date	Title	Journal
21588450	20100731	3-Chloro-benzohydrazide	Acta crystallographica. Section E, Structure reports online

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Complexity:	159
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	184.0291072
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	184.0291072
Rotatable Bond Count:	3
Topological Polar Surface Area:	26.3
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.1