6-fluoronaphthalene-1-carboxylic acid

• ChemBase ID: 67018
• Molecular Formular: C11H7FO2
• Molecular Mass: 190.1704832
• Monoisotopic Mass: 190.04300768
• SMILES: c1(cccc2cc(ccc12)F)C(=O)O
• Canonical SMILES: Fc1ccc2c(c1)cccc2C(=O)O
• InChI: InChI=1S/C11H7FO2/c12-8-4-5-9-7(6-8)2-1-3-10(9)11(13)14/h1-6H,(H,13,14)
• InChIKey: PRGBEFGWVMWEGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoronaphthalene-1-carboxylic acid
• IUPAC Traditional name: 6-fluoronaphthalene-1-carboxylic acid
• Synonyms: 6-Fluoronaphthalene-1-carboxylic acid

Database IDs

• CAS Number: 575-08-6
• MDL Number: MFCD09999180
• PubChem SID: 162032754
• PubChem CID: 14581385

CALCULATED PROPERTIES

• Acid pKa: 3.645471
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.91153413
• LogD (pH = 7.4): -0.5636185
• Log P: 2.7630074
• Molar Refractivity: 49.9808 cm^3
• Polarizability: 19.807337 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%