6-fluoro-2,4-dihydro-1,3-benzodioxine-8-carbonyl chloride

• ChemBase ID: 95519
• Molecular Formular: C9H6ClFO3
• Molecular Mass: 216.5935432
• Monoisotopic Mass: 215.99894995
• SMILES: O1c2c(cc(cc2COC1)F)C(=O)Cl
• Canonical SMILES: Fc1cc2COCOc2c(c1)C(=O)Cl
• InChI: InChI=1S/C9H6ClFO3/c10-9(12)7-2-6(11)1-5-3-13-4-14-8(5)7/h1-2H,3-4H2
• InChIKey: BVBRUBNOWFISPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2,4-dihydro-1,3-benzodioxine-8-carbonyl chloride
• IUPAC Traditional name: 6-fluoro-2,4-dihydro-1,3-benzodioxine-8-carbonyl chloride
• Synonyms: 6-fluoro-4H-1,3-benzodioxine-8-carbonyl chloride

Database IDs

• MDL Number: MFCD02681982
• PubChem SID: 162082168
• PubChem CID: 2779903

CALCULATED PROPERTIES

• Molar Refractivity: 48.2599 cm^3
• Polarizability: 18.2767 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9635417
• LogD (pH = 7.4): 1.9635417
• Log P: 1.9635417