2-[4-(cyanomethyl)-2,5-bis(octyloxy)phenyl]acetonitrile

• ChemBase ID: 151970
• Molecular Formular: C26H40N2O2
• Molecular Mass: 412.608
• Monoisotopic Mass: 412.30897853
• SMILES: CCCCCCCCOc1cc(c(cc1CC#N)OCCCCCCCC)CC#N
• Canonical SMILES: CCCCCCCCOc1cc(CC#N)c(cc1CC#N)OCCCCCCCC
• InChI: InChI=1S/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
• InChIKey: LDZVSSLTZXUFQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(cyanomethyl)-2,5-bis(octyloxy)phenyl]acetonitrile
• IUPAC Traditional name: 2-[4-(cyanomethyl)-2,5-bis(octyloxy)phenyl]acetonitrile
• Synonyms: 2,5-Bis(octyloxy)benzene-1,4-diacetonitrile; 2,5-双(辛氧基)苯-1,4-二乙腈

Database IDs

• CAS Number: 177281-34-4
• MDL Number: MFCD03701563
• PubChem SID: 162246116; 24880316
• PubChem CID: 3327923

CALCULATED PROPERTIES

• Acid pKa: 12.971027
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 7.253645
• LogD (pH = 7.4): 7.253644
• Log P: 7.253645
• Molar Refractivity: 124.1134 cm^3
• Polarizability: 48.197216 Å^3
• Polar Surface Area: 66.04 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 96.5-101.2 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Linear Formula: [CH3(CH2)7O]2C6H2(CH2CN)2

DETAILS

Sigma Aldrich - 566721

Application
Monomeric precursor for cyano-PPV light-emitting polymer.
Packaging
1 g in glass bottle