6-tert-butylnaphthalene-2,3-dicarbonitrile

• ChemBase ID: 150709
• Molecular Formular: C16H14N2
• Molecular Mass: 234.29576
• Monoisotopic Mass: 234.11569846
• SMILES: CC(C)(C)c1ccc2cc(c(cc2c1)C#N)C#N
• Canonical SMILES: N#Cc1cc2ccc(cc2cc1C#N)C(C)(C)C
• InChI: InChI=1S/C16H14N2/c1-16(2,3)15-5-4-11-6-13(9-17)14(10-18)7-12(11)8-15/h4-8H,1-3H3
• InChIKey: MKILROQBJOOZKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-tert-butylnaphthalene-2,3-dicarbonitrile
• IUPAC Traditional name: 6-tert-butylnaphthalene-2,3-dicarbonitrile
• Synonyms: 6-tert-Butyl-2,3-naphthalenedicarbonitrile

Database IDs

• CAS Number: 32703-82-5
• MDL Number: MFCD00209558
• PubChem SID: 162244870; 24866623
• PubChem CID: 613000

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.219971
• LogD (pH = 7.4): 4.219971
• Log P: 4.219971
• Molar Refractivity: 72.6173 cm^3
• Polarizability: 28.874365 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185-189 °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: 94%
• Impurities: <6% 4-tert-butyl-1,2-bis(dibromomethyl)benzene
• Linear Formula: (CH3)3CC10H5(CN)2

DETAILS

Sigma Aldrich - 425265

Packaging
1 g in glass bottle