2-[4-(cyanomethyl)-2,5-bis[(3,7-dimethyloctyl)oxy]phenyl]acetonitrile

• ChemBase ID: 151720
• Molecular Formular: C30H48N2O2
• Molecular Mass: 468.71432
• Monoisotopic Mass: 468.37157879
• SMILES: CC(C)CCCC(C)CCOc1cc(c(cc1CC#N)OCCC(C)CCCC(C)C)CC#N
• Canonical SMILES: CC(CCCC(C)C)CCOc1cc(CC#N)c(cc1CC#N)OCCC(CCCC(C)C)C
• InChI: InChI=1S/C30H48N2O2/c1-23(2)9-7-11-25(5)15-19-33-29-21-28(14-18-32)30(22-27(29)13-17-31)34-20-16-26(6)12-8-10-24(3)4/h21-26H,7-16,19-20H2,1-6H3
• InChIKey: KGJJVMVPAVTWCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(cyanomethyl)-2,5-bis[(3,7-dimethyloctyl)oxy]phenyl]acetonitrile
• IUPAC Traditional name: 2-[4-(cyanomethyl)-2,5-bis[(3,7-dimethyloctyl)oxy]phenyl]acetonitrile
• Synonyms: 2,5-Bis(3′,7′-dimethyloctyloxy)benzene-1,4-diacetonitrile; 2,5-双(3',7'-二甲基辛氧基)苯-1,4-二乙腈

Database IDs

• CAS Number: 480438-86-6
• MDL Number: MFCD03701546
• PubChem SID: 162245870; 24879885
• PubChem CID: 5060018

CALCULATED PROPERTIES

• Acid pKa: 12.970986
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 8.401721
• LogD (pH = 7.4): 8.40172
• Log P: 8.401721
• Molar Refractivity: 142.3078 cm^3
• Polarizability: 55.575584 Å^3
• Polar Surface Area: 66.04 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 83.0-87.9 °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)2CH(CH2)3CH(CH3)CH2CH2O]2C6H2(CH2CN)2

DETAILS

Sigma Aldrich - 560677

General description
Monomeric precursor for the light emitting polymer OC10C10-CN-PPV
Packaging
1 g in glass bottle