6-fluoro-2-[(3,3-2H2)oxiran-2-yl]-3,4-dihydro-2H-1-benzopyran

• ChemBase ID: 168976
• Molecular Formular: C11H11FO2
• Molecular Mass: 194.2022432
• Monoisotopic Mass: 194.07430781
• SMILES: c1c(cc2c(c1)OC(CC2)C1CO1)F
• Canonical SMILES: Fc1ccc2c(c1)CCC(O2)C1CO1
• InChI: InChI=1S/C11H11FO2/c12-8-2-4-9-7(5-8)1-3-10(14-9)11-6-13-11/h2,4-5,10-11H,1,3,6H2
• InChIKey: GVZDIJGBXSDSEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-[(3,3-^2H₂)oxiran-2-yl]-3,4-dihydro-2H-1-benzopyran
• IUPAC Traditional name: 6-fluoro-2-[(3,3-^2H₂)oxiran-2-yl]-3,4-dihydro-2H-1-benzopyran
• Synonyms: 6-Fluoro-3,4-dihydro-2-(2-oxiranyl)-2H-1-benzopyran-d2 (Mixture of Diastereomers)

Database IDs

• PubChem SID: 162263108
• PubChem CID: 71316757

CALCULATED PROPERTIES

• Polar Surface Area: 21.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3437674
• LogD (pH = 7.4): 2.3437674
• Log P: 2.3437674
• Molar Refractivity: 49.0631 cm^3
• Polarizability: 19.067003 Å^3

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethanol; Ethyl Acetate; Methanol
• Apperance: Pale Brown Oil

DETAILS

Toronto Research Chemicals - F591012

Intermediate in the production of labelled Nebivolol