Chemical Properties of Coumachlor (CAS 81-82-3)

InChI

InChI=1S/C19H15ClO4/c1-11(21)10-15(12-6-8-13(20)9-7-12)17-18(22)14-4-2-3-5-16(14)24-19(17)23/h2-9,15,22H,10H2,1H3

InChI Key

DEKWZWCFHUABHE-UHFFFAOYSA-N

Formula

C19H15ClO4

SMILES

CC(=O)CC(c1ccc(Cl)cc1)c1c(O)c2ccccc2oc1=O

Molecular Weight¹

342.77

CAS

81-82-3

Other Names

• (.+/-.)-Coumachlor
• 2H-1-Benzopyran-2-one, 3-[1-(4-chlorophenyl)-3-oxobutyl]-4-hydroxy-
• 3-(1-(4-Chloorfenyl)-3-oxo-butyl)-4-hydroxy-cumarine
• 3-(1-(4-Chlor-phenyl)-3-oxo-butyl)-4-hydroxy-cumarin
• 3-(1-(4-Chlorophenyl)-3-oxo-butyl)-4-hydroxy-coumarine
• 3-(1-(4-Cloro-fenil)-3-oxo-butil)-4-idrossicumarina
• 3-(1-Acetyl-2-(p-chlorophenyl)ethyl)-4-hydroxycoumarin
• 3-(«alpha»-(p-Chlorphenyl)-«beta»-acetylaethyl)-4-hydroxycumarin
• 3-(«alpha»-Acetonyl-4-chlorobenzyl)-4-hydroxycoumarin
• 3-(«alpha»-Acetonyl-p-chlorobenzyl)-4-hydroxycoumarin
• 3-(«alpha»-p-Chlorophenyl-«beta»-acetylethyl)-4-hydroxycoumarin
• 3-(«alpha»-(p-Chlorphenyl)-«beta»-acetylaethyl)-4-hydroxycumarin
• 3-(«alpha»-Acetonyl-4-chlorobenzyl)-4-hydroxycoumarin
• 3-(«alpha»-Acetonyl-p-chlorobenzyl)-4-hydroxycoumarin
• 3-(«alpha»-p-Chlorophenyl-«beta»-acetylethyl)-4-hydroxycoumarin
• 4-Hydroxy-3-[3-oxo-1-(4-chlorophenyl)butyl]coumarin
• Coumachlore
• Coumarin, 3-(«alpha»-acetonyl-p-chlorobenzyl)-4-hydroxy-
• Coumarin, 3-(«alpha»-acetonyl-p-chlorobenzyl)-4-hydroxy-
• Cumachloor
• Cumachlor
• Experimental Rodenticide 332
• G-23133
• Geigy Rodenticide Exp. 332
• Kumachlor
• Ratilan
• Tomorin
• dl-3-(«alpha»-Acetonyl-4-chlorobenzyl)-4-hydroxycoumarin
• dl-3-(«alpha»-Acetonyl-4-chlorobenzyl)-4-hydroxycoumarin

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.7889		Relay (1.0) Calculated Property
ΔfG°	-148.78	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-443.32	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	135.94	kJ/mol	Relay (1.0) Calculated Property
IE	8.02	eV	Relay (1.0) Calculated Property
log10WS	[-5.84; -5.84]
log10WS	-5.84		Aq. Solubility Prediction
log10WS	-5.84		Estimated Solubility
logPoct/wat	4.263		Crippen Calculated Property
McVol	243.010	ml/mol	McGowan Calculated Property
Pc	2649.40	kPa	Relay (1.0-beta) Calculated Property
Tboil	690.83	K	Relay (1.0) Calculated Property
Tc	1033.48	K	Relay (1.0) Calculated Property
Tfus	425.90	K	Relay (1.0) Calculated Property
Vc	0.841	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Coumachlor.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.