2-(4-fluoronaphthalen-1-yl)acetic acid

• ChemBase ID: 797837
• Molecular Formular: C12H9FO2
• Molecular Mass: 204.1970632
• Monoisotopic Mass: 204.05865775
• SMILES: C(C(=O)O)c1c2ccccc2c(cc1)F
• Canonical SMILES: OC(=O)Cc1ccc(c2c1cccc2)F
• InChI: InChI=1S/C12H9FO2/c13-11-6-5-8(7-12(14)15)9-3-1-2-4-10(9)11/h1-6H,7H2,(H,14,15)
• InChIKey: GHHUDLBMYDJEGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluoronaphthalen-1-yl)acetic acid
• IUPAC Traditional name: (4-fluoronaphthalen-1-yl)acetic acid
• Synonyms: (4-Fluoro-naphthalen-1-yl)-acetic acid

Database IDs

• CAS Number: 3833-03-2

CALCULATED PROPERTIES

• Acid pKa: 4.3158946
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5334917
• LogD (pH = 7.4): -0.20819134
• Log P: 2.743173
• Molar Refractivity: 54.0322 cm^3
• Polarizability: 21.670832 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%