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

• ChemBase ID: 145122
• Molecular Formular: C22H32N2O2
• Molecular Mass: 356.50168
• Monoisotopic Mass: 356.24637827
• SMILES: CCCCCCOc1cc(c(cc1CC#N)OCCCCCC)CC#N
• Canonical SMILES: CCCCCCOc1cc(CC#N)c(cc1CC#N)OCCCCCC
• InChI: InChI=1S/C22H32N2O2/c1-3-5-7-9-15-25-21-17-20(12-14-24)22(18-19(21)11-13-23)26-16-10-8-6-4-2/h17-18H,3-12,15-16H2,1-2H3
• InChIKey: GFPGEWHJZPFZMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 151903-53-6
• MDL Number: MFCD02327492
• PubChem SID: 162239332; 24879886
• PubChem CID: 4614003

CALCULATED PROPERTIES

• Acid pKa: 12.971027
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.4753704
• LogD (pH = 7.4): 5.475369
• Log P: 5.4753704
• Molar Refractivity: 105.7094 cm^3
• Polarizability: 40.82208 Å^3
• Polar Surface Area: 66.04 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 93.9-98.2 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Linear Formula: [CH3(CH2)5O]2C6H2(CH2CN)2

DETAILS

Sigma Aldrich - 560693

Application
Monomeric precursor for the light-emitting polymer OC6C6-CN-PPV (or DHeO-CN-PPV)
Packaging
1 g in glass bottle