6-fluoro-3,4-dihydro-2H-1-benzopyran-2-carbaldehyde

• ChemBase ID: 168970
• Molecular Formular: C10H9FO2
• Molecular Mass: 180.1756632
• Monoisotopic Mass: 180.05865775
• SMILES: c1c(cc2c(c1)OC(CC2)C=O)F
• Canonical SMILES: O=CC1CCc2c(O1)ccc(c2)F
• InChI: InChI=1S/C10H9FO2/c11-8-2-4-10-7(5-8)1-3-9(6-12)13-10/h2,4-6,9H,1,3H2
• InChIKey: OQJLGKBTBSSWAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-3,4-dihydro-2H-1-benzopyran-2-carbaldehyde
• IUPAC Traditional name: 6-fluoro-3,4-dihydro-2H-1-benzopyran-2-carbaldehyde
• Synonyms: rac 6-Fluoro-3,4-dihydro-2H-1-benzopyran-2-carboxaldehydeDISCONTINUED. NOT STABLE

Database IDs

• CAS Number: 409346-73-2
• PubChem SID: 162263102
• PubChem CID: 11694000

CALCULATED PROPERTIES

• Acid pKa: 15.2994175
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.974057
• LogD (pH = 7.4): 1.974057
• Log P: 1.974057
• Molar Refractivity: 45.5527 cm^3
• Polarizability: 17.413237 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethyl Acetate; Chloroform; Dichloromethane; Methanol
• Apperance: Brown Foam

DETAILS

Toronto Research Chemicals - F590970

Intermediate in the production of Nebivolol