methyl 6-fluoro-3,4-dihydro-2H-1-benzopyran-2-carboxylate

• ChemBase ID: 168977
• Molecular Formular: C11H11FO3
• Molecular Mass: 210.2016432
• Monoisotopic Mass: 210.06922243
• SMILES: c1c(cc2c(c1)OC(CC2)C(=O)OC)F
• Canonical SMILES: COC(=O)C1CCc2c(O1)ccc(c2)F
• InChI: InChI=1S/C11H11FO3/c1-14-11(13)10-4-2-7-6-8(12)3-5-9(7)15-10/h3,5-6,10H,2,4H2,1H3
• InChIKey: QAYAXMIKHJVIJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-fluoro-3,4-dihydro-2H-1-benzopyran-2-carboxylate
• IUPAC Traditional name: methyl 6-fluoro-3,4-dihydro-2H-1-benzopyran-2-carboxylate
• Synonyms: Methyl 6-Fluoro-3,4-dihydro-2H-1-benzopyran-2-carboxylate; rac-6-Fluoro-3,4-dihydro-2H-1-benzopyran-2-carboxylic Acid Methyl Ester; Methyl 6-fluorochroman-2-carboxylate

Database IDs

• CAS Number: 874649-82-8
• MDL Number: MFCD09701969
• PubChem SID: 162263109
• PubChem CID: 18614917

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2785673
• LogD (pH = 7.4): 2.2785673
• Log P: 2.2785673
• Molar Refractivity: 51.2472 cm^3
• Polarizability: 19.980919 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - F591015

Intermediate in the preparation of hydroxylated Nebivolol metabolites.