CAS No.176110-82-0,3-[(2,4-Dimethylpentyl)oxy]benzene-1,2-dicarbonitrile Suppliers

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Basic Information

Molecular Structure:
CAS No.:	176110-82-0
Name:	3-[(2,4-Dimethylpentyl)oxy]benzene-1,2-dicarbonitrile

Formula:	C₁₅H₁₈N₂O
Molecular Weight:	242.32
Synonyms:	3-[(2,4-Dimethylpentyl)oxy]benzene-1,2-dicarbonitrile;
Density:	1.045 g/cm³
Boiling Point:	398.023 °C at 760 mmHg
Flash Point:	155.53 °C
PSA:	56.81000
LogP:	3.40946

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Specification

The systematic name of 3-[(2,4-Dimethylpentyl)oxy]phthalonitrile is 3-[(2,4-dimethylpentyl)oxy]benzene-1,2-dicarbonitrile. With the CAS registry number 176110-82-0, it is also named as 1,2-Benzenedicarbonitrile,3-[(2,4-dimethylpentyl)oxy]-. In addition, its molecular formula is C₁₅H₁₈N₂O and its molecular weight is 242.32.

The other characteristics of 3-[(2,4-Dimethylpentyl)oxy]phthalonitrile can be summarized as: (1)ACD/LogP: 3.98; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.98; (4)ACD/LogD (pH 7.4): 3.98; (5)ACD/BCF (pH 5.5): 627.65; (6)ACD/BCF (pH 7.4): 627.65; (7)ACD/KOC (pH 5.5): 3501.13; (8)ACD/KOC (pH 7.4): 3501.13; (9)H bond acceptors: 3; (10)H bond donors: 0; (11)Freely Rotating Bonds: 5; (12)Polar Surface Area: 56.81 Å²; (13)Index of Refraction: 1.515; (14)Molar Refractivity: 69.99 cm³; (15)Molar Volume: 231.9 cm³; (16)Polarizability: 27.74×10^-24cm³; (17)Surface Tension: 43.5 dyne/cm; (18)Density: 1.04 g/cm³; (19)Flash Point: 155.5 °C; (20)Enthalpy of Vaporization: 64.85 kJ/mol; (21)Boiling Point: 398 °C at 760 mmHg; (22)Vapour Pressure: 1.52E-06 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:CC(C)CC(C)COc1cccc(C#N)c1C#N
(2)InChI:InChI=1/C15H18N2O/c1-11(2)7-12(3)10-18-15-6-4-5-13(8-16)14(15)9-17/h4-6,11-12H,7,10H2,1-3H3
(3)InChIKey:RVXXQNGCGNUKNF-UHFFFAOYAJ
(4)Std. InChI:InChI=1S/C15H18N2O/c1-11(2)7-12(3)10-18-15-6-4-5-13(8-16)14(15)9-17/h4-6,11-12H,7,10H2,1-3H3
(5)Std. InChIKey:RVXXQNGCGNUKNF-UHFFFAOYSA-N