2-(6-fluoro-2,4-dihydro-1,3-benzodioxin-8-yl)acetic acid

• ChemBase ID: 251818
• Molecular Formular: C10H9FO4
• Molecular Mass: 212.1744632
• Monoisotopic Mass: 212.04848699
• SMILES: c1(c2c(cc(c1)F)COCO2)CC(=O)O
• Canonical SMILES: OC(=O)Cc1cc(F)cc2c1OCOC2
• InChI: InChI=1S/C10H9FO4/c11-8-1-6(3-9(12)13)10-7(2-8)4-14-5-15-10/h1-2H,3-5H2,(H,12,13)
• InChIKey: SKMRQOAUOJOYIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-fluoro-2,4-dihydro-1,3-benzodioxin-8-yl)acetic acid
• IUPAC Traditional name: (6-fluoro-2,4-dihydro-1,3-benzodioxin-8-yl)acetic acid
• Synonyms: (6-fluoro-4H-1,3-benzodioxin-8-yl)acetic acid

Database IDs

• MDL Number: MFCD08271841
• PubChem SID: 164307728
• PubChem CID: 7131907

CALCULATED PROPERTIES

• Acid pKa: 3.4512851
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6280785
• LogD (pH = 7.4): -1.9789928
• Log P: 1.4103775
• Molar Refractivity: 48.4528 cm^3
• Polarizability: 18.678736 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 0.666

Product Information

• Purity: 95%