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

• ChemBase ID: 151719
• Molecular Formular: C21H30N2O2
• Molecular Mass: 342.4751
• Monoisotopic Mass: 342.23072821
• SMILES: CC(C)CCCC(C)CCOc1cc(c(cc1CC#N)OC)CC#N
• Canonical SMILES: N#CCc1cc(OC)c(cc1OCCC(CCCC(C)C)C)CC#N
• InChI: InChI=1S/C21H30N2O2/c1-16(2)6-5-7-17(3)10-13-25-21-15-18(8-11-22)20(24-4)14-19(21)9-12-23/h14-17H,5-10,13H2,1-4H3
• InChIKey: QRSBGAFJARYUJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(cyanomethyl)-5-[(3,7-dimethyloctyl)oxy]-2-methoxyphenyl]acetonitrile
• IUPAC Traditional name: 2-[4-(cyanomethyl)-5-[(3,7-dimethyloctyl)oxy]-2-methoxyphenyl]acetonitrile
• Synonyms: 2-Methoxy-5-(3′,7′-dimethyloctyloxy)benzene-1,4-diacetonitrile; 2-甲氧基-5-(3′,7′-二甲基辛氧基)苯基-1,4-二乙腈

Database IDs

• CAS Number: 320580-51-6
• MDL Number: MFCD03701545
• PubChem SID: 24879883; 162245869
• PubChem CID: 3301398

CALCULATED PROPERTIES

• Acid pKa: 12.979058
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.7255096
• LogD (pH = 7.4): 4.725508
• Log P: 4.7255096
• Molar Refractivity: 100.933 cm^3
• Polarizability: 38.979168 Å^3
• Polar Surface Area: 66.04 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86.7-88.4 °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: 97%
• Empirical Formula (Hill Notation): C21H30N2O2

DETAILS

Sigma Aldrich - 560669

General description
Monomeric precursor for the light emitting polymer OC1C10-CN-PPV
Packaging
1 g in glass bottle