Methyl 2,5-dichlorobenzoate - CAS 2905-69-3

Catalog:	BB020076
Product Name:	Methyl 2,5-dichlorobenzoate
CAS:	2905-69-3
Synonyms:	methyl 2,5-dichlorobenzoate

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Computed Properties

IUPAC Name:	methyl 2,5-dichlorobenzoate
Description:	Methyl 2,5-dichlorobenzoate (CAS# 2905-69-3) is used as a starting material in the preparations of polyphenylenes.
Molecular Weight:	205.04
Molecular Formula:	C8H6Cl2O2
Canonical SMILES:	COC(=O)C1=C(C=CC(=C1)Cl)Cl
InChI:	InChI=1S/C8H6Cl2O2/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4H,1H3
InChI Key:	SPJQBGGHUDNAIC-UHFFFAOYSA-N
Boiling Point:	265.2 °C at 760 mmHg
Melting Point:	37-40 °C (lit.)
Purity:	95 %
Density:	1.355 g/cm³
Appearance:	White crystalline solid
MDL:	MFCD00000606
LogP:	2.78000
Vapor Pressure:	0.01 [mmHg]

Publication Number	Title	Priority Date
WO-2021158455-A1	Compositions having pesticidal utility and processes related thereto	20200204
CN-109648976-B	Co-extrusion two-way stretching PET/PPS composite film and preparation method thereof	20181212
EP-3403503-A1	Silica particles functionalized and loaded with fungicidal agents, their manufacture and their use as systems of targeted and controlled release of fungicides	20151215
US-2018368396-A1	Silica particles functionalized and loaded with fungicidal agents, their manufacture and their use as systems of targeted and controlled release of fungicides	20151215
WO-2017103292-A1	Silica particles functionalized and loaded with fungicidal agents, their manufacture and their use as systems of targeted and controlled release of fungicides	20151215

PMID	Publication Date	Title	Journal
21664860	20110901	Quantum chemical studies of FT-IR and Raman spectra of methyl 2,5-dichlorobenzoate	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
21201170	20080920	Methyl 2,5-dichloro-benzoate	Acta crystallographica. Section E, Structure reports online

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GHS Hazard Statement:	H302: Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P273, P301+P312, P304+P340, P312, P330, P391, P403+P233, P405, and P501
Signal Word:	Warning

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 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	4.1