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

• ChemBase ID: 278134
• Molecular Formular: C9H7FO3
• Molecular Mass: 182.1484832
• Monoisotopic Mass: 182.0379223
• SMILES: O1C(C(=O)O)Cc2c1ccc(c2)F
• Canonical SMILES: OC(=O)C1Cc2c(O1)ccc(c2)F
• InChI: InChI=1S/C9H7FO3/c10-6-1-2-7-5(3-6)4-8(13-7)9(11)12/h1-3,8H,4H2,(H,11,12)
• InChIKey: QLNKTQSTCJIKOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2,3-dihydro-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 5-fluoro-2,3-dihydro-1-benzofuran-2-carboxylic acid
• Synonyms: 5-fluoro-2,3-dihydro-1-benzofuran-2-carboxylic acid

Database IDs

• MDL Number: MFCD11186818
• PubChem SID: 164334044
• PubChem CID: 13102403

CALCULATED PROPERTIES

• Acid pKa: 3.033515
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.74383163
• LogD (pH = 7.4): -1.7823714
• Log P: 1.6881046
• Molar Refractivity: 41.8771 cm^3
• Polarizability: 16.109 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 1.434

Product Information

• Purity: 95%