6-fluoro-2H-chromene-3-carboxylic acid

• ChemBase ID: 244667
• Molecular Formular: C10H7FO3
• Molecular Mass: 194.1591832
• Monoisotopic Mass: 194.0379223
• SMILES: C1(=Cc2c(OC1)ccc(c2)F)C(=O)O
• Canonical SMILES: OC(=O)C1=Cc2c(OC1)ccc(c2)F
• InChI: InChI=1S/C10H7FO3/c11-8-1-2-9-6(4-8)3-7(5-14-9)10(12)13/h1-4H,5H2,(H,12,13)
• InChIKey: RYQBMPMHJYOSON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2H-chromene-3-carboxylic acid
• IUPAC Traditional name: 6-fluoro-2H-chromene-3-carboxylic acid
• Synonyms: 6-fluoro-2H-chromene-3-carboxylic acid

Database IDs

• MDL Number: MFCD18324985
• PubChem SID: 164300577
• PubChem CID: 68542664

CALCULATED PROPERTIES

• Acid pKa: 3.3660688
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.36551067
• LogD (pH = 7.4): -1.6567717
• Log P: 1.7544733
• Molar Refractivity: 47.61 cm^3
• Polarizability: 17.740673 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 2.257

Product Information

• Purity: 95%