3-fluoronaphthalene-1-carboxylic acid

• ChemBase ID: 282645
• Molecular Formular: C11H7FO2
• Molecular Mass: 190.1704832
• Monoisotopic Mass: 190.04300768
• SMILES: c1(C(=O)O)c2c(cc(c1)F)cccc2
• Canonical SMILES: Fc1cc2ccccc2c(c1)C(=O)O
• InChI: InChI=1S/C11H7FO2/c12-8-5-7-3-1-2-4-9(7)10(6-8)11(13)14/h1-6H,(H,13,14)
• InChIKey: CWFWCCCXAANHRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoronaphthalene-1-carboxylic acid
• IUPAC Traditional name: 3-fluoronaphthalene-1-carboxylic acid
• Synonyms: 3-fluoronaphthalene-1-carboxylic acid

Database IDs

• MDL Number: MFCD17977213
• PubChem SID: 180668176
• PubChem CID: 12407615

CALCULATED PROPERTIES

• Acid pKa: 3.3128061
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.59231204
• LogD (pH = 7.4): -0.66034955
• Log P: 2.7630074
• Molar Refractivity: 49.9808 cm^3
• Polarizability: 19.807688 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.3

Product Information

• Purity: 95%