Methyl 3,4-Dichlorobenzoate - CAS 2905-68-2

Catalog:	BB020075
Product Name:	Methyl 3,4-Dichlorobenzoate
CAS:	2905-68-2
Synonyms:	3,4-dichlorobenzoic acid methyl ester; methyl 3,4-dichlorobenzoate

Technical Data

Patents

Computed Properties

IUPAC Name:	methyl 3,4-dichlorobenzoate
Description:	Methyl 3,4-Dichlorobenzoate (CAS# 2905-68-2) is a useful research chemical.
Molecular Weight:	205.04
Molecular Formula:	C8H6Cl2O2
Canonical SMILES:	COC(=O)C1=CC(=C(C=C1)Cl)Cl
InChI:	InChI=1S/C8H6Cl2O2/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4H,1H3
InChI Key:	WICGATIORFSOJL-UHFFFAOYSA-N
Boiling Point:	264 °C at 760 mmHg
Density:	1.355 g/cm³
MDL:	MFCD00018165
LogP:	2.78000

Publication Number	Title	Priority Date
WO-2020117877-A1	Compounds, compositions and methods of use	20181204
AU-2017366901-A1	Substituted pyrazole compounds and methods of using them for treatment of hyperproliferative diseases	20161130
CN-110603254-A	Substituted pyrazole compounds and methods of using the same for treating hyperproliferative diseases	20161130
EP-3548482-A1	Substituted pyrazole compounds and methods of using them for treatment of hyperproliferative diseases	20161130
JP-2019536785-A	Substituted pyrazole compounds for the treatment of hyperproliferative diseases and their use	20161130

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Complexity:	172
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	203.9744848
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	203.9744848
Rotatable Bond Count:	2
Topological Polar Surface Area:	26.3
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.8