1,4-dibutoxynaphthalene-2,3-dicarbonitrile

• ChemBase ID: 158669
• Molecular Formular: C20H22N2O2
• Molecular Mass: 322.40088
• Monoisotopic Mass: 322.16812795
• SMILES: CCCCOc1c2ccccc2c(c(c1C#N)C#N)OCCCC
• Canonical SMILES: CCCCOc1c(C#N)c(C#N)c(c2c1cccc2)OCCCC
• InChI: InChI=1S/C20H22N2O2/c1-3-5-11-23-19-15-9-7-8-10-16(15)20(24-12-6-4-2)18(14-22)17(19)13-21/h7-10H,3-6,11-12H2,1-2H3
• InChIKey: YXJSABMTZAXNKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dibutoxynaphthalene-2,3-dicarbonitrile
• IUPAC Traditional name: 1,4-dibutoxynaphthalene-2,3-dicarbonitrile
• Synonyms: 1,4-dibutoxy-2,3-Naphthalenedicarbonitrile; 1,4-Dibutoxy-2,3-naphthalenedicarbonitrile

Database IDs

• CAS Number: 116453-89-5
• MDL Number: MFCD00191997
• PubChem SID: 162252805; 24865651
• PubChem CID: 4560580

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.0073705
• LogD (pH = 7.4): 5.0073705
• Log P: 5.0073705
• Molar Refractivity: 94.625 cm^3
• Polarizability: 37.616425 Å^3
• Polar Surface Area: 66.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 71-73 °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%; 99%
• Linear Formula: [CH3(CH2)3O]2C10H4(CN)2

DETAILS

Sigma Aldrich - 409499

Packaging
1 g in glass bottle