2-[4-(cyanomethyl)-5-[(2-ethylhexyl)oxy]-2-methoxyphenyl]acetonitrile

• ChemBase ID: 151718
• Molecular Formular: C19H26N2O2
• Molecular Mass: 314.42194
• Monoisotopic Mass: 314.19942808
• SMILES: CCCCC(CC)COc1cc(c(cc1CC#N)OC)CC#N
• Canonical SMILES: CCCCC(COc1cc(CC#N)c(cc1CC#N)OC)CC
• InChI: InChI=1S/C19H26N2O2/c1-4-6-7-15(5-2)14-23-19-13-16(8-10-20)18(22-3)12-17(19)9-11-21/h12-13,15H,4-9,14H2,1-3H3
• InChIKey: YGAQISIJKKIHRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(cyanomethyl)-5-[(2-ethylhexyl)oxy]-2-methoxyphenyl]acetonitrile
• IUPAC Traditional name: 2-[4-(cyanomethyl)-5-[(2-ethylhexyl)oxy]-2-methoxyphenyl]acetonitrile
• Synonyms: 2-Methoxy-5-(2′-ethylhexyloxy)benzene-1,4-diacetonitrile; 2-(2-Ethylhexyloxy)-5-methoxy-1,4-benzenediacetonitrile; 2-甲氧基-5-(2′-乙基己氧基)苯-1,4-二乙腈; 2-(2-乙基己氧基)-5-甲氧基-1,4-苯二乙腈

Database IDs

• CAS Number: 213749-91-8
• MDL Number: MFCD03701544
• PubChem SID: 24879881; 162245868
• PubChem CID: 4115353

CALCULATED PROPERTIES

• Acid pKa: 12.9784775
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.0718756
• LogD (pH = 7.4): 4.071874
• Log P: 4.0718756
• Molar Refractivity: 91.7064 cm^3
• Polarizability: 35.294106 Å^3
• Polar Surface Area: 66.04 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89.3-92.7 °C(lit.)

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H311-H302-H332-H315-H319-H335
• GHS Precautionary statements: P280H-P305+P351+P338-P309-P310
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C19H26N2O2

DETAILS

Sigma Aldrich - 560642

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