2-(furan-2-ylmethylidene)propanedinitrile

• ChemBase ID: 81527
• Molecular Formular: C8H4N2O
• Molecular Mass: 144.13016
• Monoisotopic Mass: 144.03236276
• SMILES: N#CC(=Cc1ccco1)C#N
• Canonical SMILES: N#CC(=Cc1ccco1)C#N
• InChI: InChI=1S/C8H4N2O/c9-5-7(6-10)4-8-2-1-3-11-8/h1-4H
• InChIKey: CRUJHLHRJSNZIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-ylmethylidene)propanedinitrile
• IUPAC Traditional name: 2-(furan-2-ylmethylidene)propanedinitrile
• Synonyms: (2-Furanylmethylene)malononitrile; 2-(2-furylmethylidene)malononitrile; (2-呋喃基亚甲基)丙二腈

Database IDs

• CAS Number: 3237-22-7
• MDL Number: MFCD00137623
• PubChem SID: 162068646; 24868336
• PubChem CID: 18606

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.232807
• LogD (pH = 7.4): 1.232807
• Log P: 1.232807
• Molar Refractivity: 39.4837 cm^3
• Polarizability: 14.096428 Å^3
• Polar Surface Area: 60.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70-74 °C(lit.)

Safety Information

• RTECS: OO4090000
• 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

Pharmacology Properties

• Gene Information: human ... EGFR(1956)

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C8H4N2O