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3-[(2,4-Dimethylpentyl)oxy]phthalonitrile

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Name

3-[(2,4-Dimethylpentyl)oxy]phthalonitrile

EINECS N/A
CAS No. 176110-82-0 Density 1.045 g/cm3
PSA 56.81000 LogP 3.40946
Solubility N/A Melting Point N/A
Formula C15H18N2O Boiling Point 398.023 °C at 760 mmHg
Molecular Weight 242.32 Flash Point 155.53 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 176110-82-0 (3-[(2,4-Dimethylpentyl)oxy]benzene-1,2-dicarbonitrile) Hazard Symbols N/A
Synonyms

3-[(2,4-Dimethylpentyl)oxy]benzene-1,2-dicarbonitrile;

 

3-[(2,4-Dimethylpentyl)oxy]phthalonitrile 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

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