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

• ChemBase ID: 7207
• Molecular Formular: C10H9FO2
• Molecular Mass: 180.1756632
• Monoisotopic Mass: 180.05865775
• SMILES: c1(ccc2c(c1)C(=O)CC(O2)C)F
• Canonical SMILES: CC1CC(=O)c2c(O1)ccc(c2)F
• InChI: InChI=1S/C10H9FO2/c1-6-4-9(12)8-5-7(11)2-3-10(8)13-6/h2-3,5-6H,4H2,1H3
• InChIKey: RPAIBTVEPAACRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-methyl-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 6-fluoro-2-methyl-2,3-dihydro-1-benzopyran-4-one
• Synonyms: 6-Fluoro-2-methyl-4-chromanone; 6-Fluoro-2-methylchroman-4-one 97%

Database IDs

• CAS Number: 88754-96-5
• MDL Number: MFCD00059072
• PubChem SID: 160970514
• PubChem CID: 2737390

CALCULATED PROPERTIES

• Acid pKa: 14.4773855
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8708408
• LogD (pH = 7.4): 1.8708408
• Log P: 1.8708408
• Molar Refractivity: 45.6995 cm^3
• Polarizability: 17.397102 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false