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O-(4-Cyanophenyl) O,O-dimethyl phosphorothioate

ChemSpider ID: 13861298
Molecular Formula: C₉H₁₀NO₃PS
Monoisotopic mass: 243.011902 Da
Systematic name

O-(4-Cyanophenyl) O,O-dimethyl phosphorothioate
SMILES and InChIs

SMILES:

S=P(Oc1ccc(cc1)C#N)(OC)OC Copied

Std. InChI:

InChI=1S/C9H10NO3PS/c1-11-14(15,12-2)13-9-5-3-8(7-10)4-6-9/h3-6H,1-2H3 Copied

Std. InChIKey:

SCKHCCSZFPSHGR-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:	2.75	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	2.75	ACD/LogD (pH 7.4):	2.75
ACD/BCF (pH 5.5):	72.44	ACD/BCF (pH 7.4):	72.44
ACD/KOC (pH 5.5):	746.45	ACD/KOC (pH 7.4):	746.45
#H bond acceptors:	4	#H bond donors:	0
#Freely Rotating Bonds:	4	Polar Surface Area:	93.38 Å²
Index of Refraction:	1.554	Molar Refractivity:	59.537 cm³
Molar Volume:	185.76 cm³	Polarizability:	23.602 10^-24cm³
Surface Tension:	54.7150001525879 dyne/cm	Density:	1.309 g/cm³
Flash Point:	148.724 °C	Enthalpy of Vaporization:	56.414 kJ/mol
Boiling Point:	322.303 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

Click to predict properties on the Chemicalize site

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