3,6-bis(octyloxy)benzene-1,2-dicarbonitrile

• ChemBase ID: 158563
• Molecular Formular: C24H36N2O2
• Molecular Mass: 384.55484
• Monoisotopic Mass: 384.2776784
• SMILES: CCCCCCCCOc1ccc(c(c1C#N)C#N)OCCCCCCCC
• Canonical SMILES: CCCCCCCCOc1ccc(c(c1C#N)C#N)OCCCCCCCC
• InChI: InChI=1S/C24H36N2O2/c1-3-5-7-9-11-13-17-27-23-15-16-24(22(20-26)21(23)19-25)28-18-14-12-10-8-6-4-2/h15-16H,3-14,17-18H2,1-2H3
• InChIKey: GKGPSCRTAALNMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-bis(octyloxy)benzene-1,2-dicarbonitrile
• IUPAC Traditional name: 3,6-bis(octyloxy)benzene-1,2-dicarbonitrile
• Synonyms: 3,6-Dioctyloxyphthalonitrile; 3,6-Dioctyloxy-1,2-benzenedicarbonitrile

Database IDs

• CAS Number: 75942-39-1
• MDL Number: MFCD00209582
• PubChem SID: 162252699; 24866864
• PubChem CID: 4067375

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 7.574443
• LogD (pH = 7.4): 7.574443
• Log P: 7.574443
• Molar Refractivity: 114.9828 cm^3
• Polarizability: 44.82264 Å^3
• Polar Surface Area: 66.04 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 143-147 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• 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: 97%
• Linear Formula: [CH3(CH2)7O]2C6H2(CN)2