4-[4-(2-phenylpropan-2-yl)phenoxy]benzene-1,2-dicarbonitrile

• ChemBase ID: 158580
• Molecular Formular: C23H18N2O
• Molecular Mass: 338.40182
• Monoisotopic Mass: 338.14191321
• SMILES: CC(C)(c1ccccc1)c1ccc(cc1)Oc1ccc(c(c1)C#N)C#N
• Canonical SMILES: N#Cc1cc(ccc1C#N)Oc1ccc(cc1)C(c1ccccc1)(C)C
• InChI: InChI=1S/C23H18N2O/c1-23(2,19-6-4-3-5-7-19)20-9-12-21(13-10-20)26-22-11-8-17(15-24)18(14-22)16-25/h3-14H,1-2H3
• InChIKey: IANCXVAWMHHHKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-phenylpropan-2-yl)phenoxy]benzene-1,2-dicarbonitrile
• IUPAC Traditional name: 4-[4-(2-phenylpropan-2-yl)phenoxy]benzene-1,2-dicarbonitrile
• Synonyms: 4-(4-Cumylphenoxy)phthalonitrile

Database IDs

• CAS Number: 83482-57-9
• MDL Number: MFCD00059048
• PubChem SID: 24865599; 162252716
• PubChem CID: 371798

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.8645854
• LogD (pH = 7.4): 5.8645854
• Log P: 5.8645854
• Molar Refractivity: 112.9973 cm^3
• Polarizability: 39.39774 Å^3
• Polar Surface Area: 56.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 90-92 °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: C6H5C(CH3)2C6H4OC6H3-1,2-(CN)2