7-fluoro-2,3-dihydro-1-benzofuran-2-carboxylic acid

• ChemBase ID: 280799
• Molecular Formular: C9H7FO3
• Molecular Mass: 182.1484832
• Monoisotopic Mass: 182.0379223
• SMILES: O1c2c(CC1C(=O)O)cccc2F
• Canonical SMILES: OC(=O)C1Cc2c(O1)c(F)ccc2
• InChI: InChI=1S/C9H7FO3/c10-6-3-1-2-5-4-7(9(11)12)13-8(5)6/h1-3,7H,4H2,(H,11,12)
• InChIKey: SWXYQTMGNFNTDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-2,3-dihydro-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 7-fluoro-2,3-dihydro-1-benzofuran-2-carboxylic acid
• Synonyms: 7-fluoro-2,3-dihydro-1-benzofuran-2-carboxylic acid

Database IDs

• MDL Number: MFCD20441595
• PubChem SID: 180666330
• PubChem CID: 54595372

CALCULATED PROPERTIES

• Acid pKa: 3.0548131
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7242656
• LogD (pH = 7.4): -1.7796078
• Log P: 1.6881046
• Molar Refractivity: 41.8771 cm^3
• Polarizability: 16.109472 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 1.434

Product Information

• Purity: 95%