2-(2,6-dimethyl-4H-pyran-4-ylidene)propanedinitrile

• ChemBase ID: 139014
• Molecular Formular: C10H8N2O
• Molecular Mass: 172.18332
• Monoisotopic Mass: 172.06366289
• SMILES: CC1=CC(=C(C#N)C#N)C=C(O1)C
• Canonical SMILES: N#CC(=C1C=C(C)OC(=C1)C)C#N
• InChI: InChI=1S/C10H8N2O/c1-7-3-9(4-8(2)13-7)10(5-11)6-12/h3-4H,1-2H3
• InChIKey: XYBUCJYJVULPHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,6-dimethyl-4H-pyran-4-ylidene)propanedinitrile
• IUPAC Traditional name: 2-(2,6-dimethylpyran-4-ylidene)propanedinitrile
• Synonyms: (2,6-Dimethyl-4H-pyran-4-ylidene)malononitrile

Database IDs

• CAS Number: 28286-88-6
• MDL Number: MFCD00181519
• PubChem SID: 162233265; 24873903
• PubChem CID: 119915

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.54553825
• LogD (pH = 7.4): 0.54553825
• Log P: 0.54553825
• Molar Refractivity: 52.6535 cm^3
• Polarizability: 18.074114 Å^3
• Polar Surface Area: 56.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192-194 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C10H8N2O

DETAILS

Sigma Aldrich - 516880

Packaging
1 g in glass bottle
Application
Dye intermediate used in the synthesis of an electrooptical chromophore.1