6-fluoro-2,4-dihydro-1,3-benzodioxine-8-carboxylic acid

• ChemBase ID: 54153
• Molecular Formular: C9H7FO4
• Molecular Mass: 198.1478832
• Monoisotopic Mass: 198.03283692
• SMILES: c12c(cc(cc1C(=O)O)F)COCO2
• Canonical SMILES: Fc1cc2COCOc2c(c1)C(=O)O
• InChI: InChI=1S/C9H7FO4/c10-6-1-5-3-13-4-14-8(5)7(2-6)9(11)12/h1-2H,3-4H2,(H,11,12)
• InChIKey: HWBALMSPYAUMMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2,4-dihydro-1,3-benzodioxine-8-carboxylic acid
• IUPAC Traditional name: 6-fluoro-2,4-dihydro-1,3-benzodioxine-8-carboxylic acid
• Synonyms: 6-Fluoro-4H-benzo[1,3]dioxine-8-carboxylic acid; 8-Carboxy-6-fluoro-4H-1,3-benzodioxine; 6-Fluoro-4H-1,3-benzodioxine-8-carboxylic acid

Database IDs

• CAS Number: 321309-28-8
• MDL Number: MFCD02681981
• PubChem SID: 162058916
• PubChem CID: 2779901

CALCULATED PROPERTIES

• Acid pKa: 3.2510087
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.79903
• LogD (pH = 7.4): -2.0058134
• Log P: 1.4302121
• Molar Refractivity: 44.4014 cm^3
• Polarizability: 16.851421 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 180-182°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%+; 97%