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(3-Carbamoyl-2,4,6-trichlorophenoxy)acetic acid

ChemSpider ID: 14979550
Molecular Formula: C₉H₆Cl₃NO₄
Monoisotopic mass: 296.936249 Da
Systematic name

(3-Carbamoyl-2,4,6-trichlorophenoxy)acetic acid
SMILES and InChIs

SMILES:

Clc1cc(Cl)c(c(Cl)c1OCC(O)=O)C(N)=O Copied

Std. InChI:

InChI=1S/C9H6Cl3NO4/c10-3-1-4(11)8(17-2-5(14)15)7(12)6(3)9(13)16/h1H,2H2,(H2,13,16)(H,14,15) Copied

Std. InChIKey:

CMMFOLDWKCHZKX-UHFFFAOYSA-N Copied

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Properties

Predicted - ACD/Labs
Predicted - ChemAxon

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	1.235	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-1.46	ACD/LogD (pH 7.4):	-2.46
ACD/BCF (pH 5.5):	1.00	ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 5.5):	1.00	ACD/KOC (pH 7.4):	1.00
#H bond acceptors:	5	#H bond donors:	3
#Freely Rotating Bonds:	4	Polar Surface Area:	89.62 Å²
Index of Refraction:	1.617	Molar Refractivity:	62.744 cm³
Molar Volume:	179.121 cm³	Polarizability:	24.874 10^-24cm³
Surface Tension:	64.4710006713867 dyne/cm	Density:	1.667 g/cm³
Flash Point:	185.056 °C	Enthalpy of Vaporization:	66.536 kJ/mol
Boiling Point:	382.379 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

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