2-(3,5,5-trimethylcyclohex-2-en-1-ylidene)propanedinitrile

• ChemBase ID: 142135
• Molecular Formular: C12H14N2
• Molecular Mass: 186.25296
• Monoisotopic Mass: 186.11569846
• SMILES: CC1=CC(=C(C#N)C#N)CC(C1)(C)C
• Canonical SMILES: N#CC(=C1C=C(C)CC(C1)(C)C)C#N
• InChI: InChI=1S/C12H14N2/c1-9-4-10(11(7-13)8-14)6-12(2,3)5-9/h4H,5-6H2,1-3H3
• InChIKey: QTUUBOZSGQFLRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5,5-trimethylcyclohex-2-en-1-ylidene)propanedinitrile
• IUPAC Traditional name: 2-(3,5,5-trimethylcyclohex-2-en-1-ylidene)propanedinitrile
• Synonyms: (3,5,5-Trimethylcyclohex-2-enylidene)malononitrile; (3,5,5-三甲基环己-2-烯亚基)丙二腈

Database IDs

• CAS Number: 23051-44-7
• MDL Number: MFCD00228058
• PubChem SID: 162236365; 24883294
• PubChem CID: 98894

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5379035
• LogD (pH = 7.4): 2.5379035
• Log P: 2.5379035
• Molar Refractivity: 57.7029 cm^3
• Polarizability: 21.307455 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73-77 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-43
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Empirical Formula (Hill Notation): C12H14N2

DETAILS

Sigma Aldrich - 643769

Features and Benefits
Intermediate in dye preparations.1
Packaging
1, 5 g in glass bottle