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177281-34-4

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Basic Information
CAS No.: 177281-34-4
Name: 2 5-BIS(OCTYLOXY)BENZENE-1 4-DIACETONIT&
Article Data: 2
Molecular Structure:
Molecular Structure of 177281-34-4 (2 5-BIS(OCTYLOXY)BENZENE-1 4-DIACETONIT&)
Formula: C26H40N2O2
Molecular Weight: 412.61
Synonyms: 1,4-Bis(cyanomethyl)-2,5-bis(octyloxy)benzene;
Density: 0.98 g/cm3
Melting Point: 96.5-101.2 °C(lit.)
Boiling Point: 554.6 °C at 760 mmHg
Flash Point: 185.5 °C
Appearance: white to light yellow crystal powder
Hazard Symbols: HarmfulXn
Risk Codes: 20/21/22
Safety: 36/37
PSA: 66.04000
LogP: 7.29736
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Specification

This chemical is called 1,4-Benzenediacetonitrile, 2,5-bis(octyloxy)-, and its CAS registry number is 177281-34-4. With the molecular formula of C26H40N2O2, its product categories are Nitrile; Organic Electronics and Photonics; Polyphenylenevinylene (PPV, CN-PPV) Monomers; Synthetic Tools and Reagents. In addition, this chemical should be sealed in the cool and dry place, away from oxides.

Other characteristics of the 1,4-Benzenediacetonitrile, 2,5-bis(octyloxy)- can be summarised as followings: (1)ACD/LogP: 8.00; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 8; (4)ACD/LogD (pH 7.4): 8; (5)ACD/BCF (pH 5.5): 707109; (6)ACD/BCF (pH 7.4): 707109; (7)ACD/KOC (pH 5.5): 535342.81; (8)ACD/KOC (pH 7.4): 535342.81; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 18; (12)Polar Surface Area: 66.04 Å2; (13)Index of Refraction: 1.498; (14)Molar Refractivity: 123.39 cm3; (15)Molar Volume: 420.9 cm3; (16)Polarizability: 48.91×10-24cm3; (17)Surface Tension: 38.3 dyne/cm; (18)Density: 0.98 g/cm3; (19)Flash Point: 185.5 °C; (20)Enthalpy of Vaporization: 83.57 kJ/mol; (21)Boiling Point: 554.6 °C at 760 mmHg; (22)Vapour Pressure: 2.42E-12 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following: This chemical is harmful by inhalation, in contact with skin and if swallowed. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure: 
1.SMILES: N#CCc1cc(OCCCCCCCC)c(cc1OCCCCCCCC)CC#N
2.InChI: InChI=1/C26H40N2O2/c1-3-5-7-9-11-13-19-29-25-21-24(16-18-28)26(22-23(25)15-17-27)30-20-14-12-10-8-6-4-2/h21-22H,3-16,19-20H2,1-2H3
3.InChIKey: LDZVSSLTZXUFQD-UHFFFAOYAT