CAS No.120511-88-8,5-(Hydroxymethyl)-alpha,alpha,alpha',alpha'-tetramethyl-1,3-benzenediacetonitrile Suppliers

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Basic Information

Molecular Structure:
CAS No.:	120511-88-8
Name:	5-(Hydroxymethyl)-alpha,alpha,alpha',alpha'-tetramethyl-1,3-benzenediacetonitrile
Article Data:	3

Formula:	C₁₅H₁₈N₂O
Molecular Weight:	242.321
Synonyms:	2-[3-(Cyanodimethylmethyl)-5-hydroxymethylphenyl]-2-methylpropionitrile;1,3-Benzenediacetonitrile,5-(hydroxymethyl)-a,a,a',a'-tetramethyl- (9CI);
Density:	1.084 g/cm³
Melting Point:	150-160 °C
Boiling Point:	382.3 °C at 760 mmHg
Flash Point:	185 °C
PSA:	67.81000
LogP:	2.78126

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Specification

The 2-[3-(1-Cyano-1-methylethyl)-5-(hydroxymethyl)phenyl]-2-methylpropanenitrile is an organic compound with the formula C₁₅H₁₈N₂O. The systematic name of this chemical is 2,2'-[5-(hydroxymethyl)benzene-1,3-diyl]bis(2-methylpropanenitrile). With the CAS registry number 120511-88-8, it is also named as 5-(Hydroxymethyl)-alpha,alpha,alpha',alpha'-tetramethyl-1,3-benzenediacetonitrile.

Physical properties about 2-[3-(1-Cyano-1-methylethyl)-5-(hydroxymethyl)phenyl]-2-methylpropanenitrile are: (1)ACD/LogP: 0.89; (2)ACD/LogD (pH 5.5): 0.89; (3)ACD/LogD (pH 7.4): 0.89; (4)ACD/BCF (pH 5.5): 2.79; (5)ACD/BCF (pH 7.4): 2.79; (6)ACD/KOC (pH 5.5): 72.62; (7)ACD/KOC (pH 7.4): 72.62; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 67.81 Å²; (12)Index of Refraction: 1.532; (13)Molar Refractivity: 69.3 cm³; (14)Molar Volume: 223.3 cm³; (15)Polarizability: 27.47×10^-24cm³; (16)Surface Tension: 43.4 dyne/cm; (17)Density: 1.084 g/cm³; (18)Flash Point: 185 °C; (19)Enthalpy of Vaporization: 66.53 kJ/mol; (20)Boiling Point: 382.3 °C at 760 mmHg; (21)Vapour Pressure: 1.58E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: OCc1cc(cc(c1)C(C)(C)C#N)C(C)(C)C#N
(2)InChI: InChI=1/C15H18N2O/c1-14(2,9-16)12-5-11(8-18)6-13(7-12)15(3,4)10-17/h5-7,18H,8H2,1-4H3
(3)InChIKey: PLEAQICJSGOGID-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C15H18N2O/c1-14(2,9-16)12-5-11(8-18)6-13(7-12)15(3,4)10-17/h5-7,18H,8H2,1-4H3
(5)Std. InChIKey: PLEAQICJSGOGID-UHFFFAOYSA-N