6-fluoro-3,4-dihydro-2H-1-benzothiopyran-4-one

• ChemBase ID: 8373
• Molecular Formular: C9H7FOS
• Molecular Mass: 182.2146832
• Monoisotopic Mass: 182.02016406
• SMILES: c1(ccc2c(c1)C(=O)CCS2)F
• Canonical SMILES: Fc1ccc2c(c1)C(=O)CCS2
• InChI: InChI=1S/C9H7FOS/c10-6-1-2-9-7(5-6)8(11)3-4-12-9/h1-2,5H,3-4H2
• InChIKey: NBBGHADNMPMHST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-3,4-dihydro-2H-1-benzothiopyran-4-one
• IUPAC Traditional name: 6-fluoro-2,3-dihydro-1-benzothiopyran-4-one
• Synonyms: 2,3-Dihydro-6-fluoro-4H-thiochromen-4-one; 2,3-Dihydro-6-fluoro-4H-1-benzothiopyran-4-one; 6-Fluoro-4-oxothiochroman; 6-Fluorothiochroman-4-one 97%; 6-Fluorothio-4-chromanone; 6-fluoro-2,3-dihydro-4H-thiochromen-4-one

Database IDs

• CAS Number: 21243-18-5
• MDL Number: MFCD00078488
• PubChem SID: 160971680
• PubChem CID: 2737521

CALCULATED PROPERTIES

• Acid pKa: 15.19459
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1363761
• LogD (pH = 7.4): 2.1363761
• Log P: 2.1363761
• Molar Refractivity: 47.6256 cm^3
• Polarizability: 17.900152 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89-92°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 97%