3,6-dibutoxybenzene-1,2-dicarbonitrile

• ChemBase ID: 158600
• Molecular Formular: C16H20N2O2
• Molecular Mass: 272.3422
• Monoisotopic Mass: 272.15247789
• SMILES: CCCCOc1ccc(c(c1C#N)C#N)OCCCC
• Canonical SMILES: CCCCOc1ccc(c(c1C#N)C#N)OCCCC
• InChI: InChI=1S/C16H20N2O2/c1-3-5-9-19-15-7-8-16(20-10-6-4-2)14(12-18)13(15)11-17/h7-8H,3-6,9-10H2,1-2H3
• InChIKey: RJFAMAFEWDBSLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dibutoxybenzene-1,2-dicarbonitrile
• IUPAC Traditional name: 3,6-dibutoxybenzene-1,2-dicarbonitrile
• Synonyms: 3,6-Dibutoxyphthalonitrile; 3,6-Dibutoxy-1,2-benzenedicarbonitrile

Database IDs

• CAS Number: 75942-37-9
• MDL Number: MFCD00134586
• PubChem SID: 162252736; 24863986
• PubChem CID: 5212614

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.017894
• LogD (pH = 7.4): 4.017894
• Log P: 4.017894
• Molar Refractivity: 78.1748 cm^3
• Polarizability: 30.077818 Å^3
• Polar Surface Area: 66.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190-191 °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-H319-H332
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: [CH3(CH2)3O]2C6H2(CN)2

DETAILS

Sigma Aldrich - 383775

Packaging
5 g in glass bottle