2-(2H3)methylfuran

• ChemBase ID: 173640
• Molecular Formular: C5H6O
• Molecular Mass: 82.10054
• Monoisotopic Mass: 82.04186481
• SMILES: c1cc(oc1)C
• Canonical SMILES: Cc1ccco1
• InChI: InChI=1S/C5H6O/c1-5-3-2-4-6-5/h2-4H,1H3
• InChIKey: VQKFNUFAXTZWDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(^2H₃)methylfuran
• IUPAC Traditional name: 2-(^2H₃)methylfuran
• Synonyms: 2-(Methyl-d3)furan; 2-Methylfuran-d3

Database IDs

• CAS Number: 64954-34-3
• PubChem SID: 164229550
• PubChem CID: 45039816

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.3130527
• LogD (pH = 7.4): 1.3130527
• Log P: 1.3130527
• Molar Refractivity: 23.7211 cm^3
• Polarizability: 9.030668 Å^3
• Polar Surface Area: 13.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ether; Ethyl Acetate
• Apperance: Clear Colourless liquid
• Boiling Point: 63-65°C

Safety Information

• Storage Condition: Amber Vial, Refrigerator, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - M305441

Labelled 2-Methylfuran (M305440). 2-Methylfuran is a volatile organic compound (VOCs) used as a potential non-intrusive tool for screening of lung cancer.

REFERENCES

• McWilliams, et al.: Curr. Oncol. Rep., 4, 487 (2002)
• Buszewski, B., et al.: Biomed. Chromatogr., 21, 553 (2002)
• Ligor, T., et al.: J. Breath. Res., 1, 1 (2002)