5-fluoronaphthalene-1-carboxylic acid

• ChemBase ID: 95077
• Molecular Formular: C11H7FO2
• Molecular Mass: 190.1704832
• Monoisotopic Mass: 190.04300768
• SMILES: Fc1c2cccc(c2ccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cccc2c1cccc2F
• InChI: InChI=1S/C11H7FO2/c12-10-6-2-3-7-8(10)4-1-5-9(7)11(13)14/h1-6H,(H,13,14)
• InChIKey: FFZQPQHYIHFBID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoronaphthalene-1-carboxylic acid
• IUPAC Traditional name: 5-fluoronaphthalene-1-carboxylic acid
• Synonyms: 5-Fluoro-1-naphthoic acid 99%

Database IDs

• CAS Number: 573-04-6
• MDL Number: MFCD09258963
• PubChem SID: 162081727
• PubChem CID: 14987236

CALCULATED PROPERTIES

• Acid pKa: 3.5978148
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8655418
• LogD (pH = 7.4): -0.5807934
• Log P: 2.7630074
• Molar Refractivity: 49.9808 cm^3
• Polarizability: 19.811779 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive