2-(6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)acetic acid

• ChemBase ID: 812847
• Molecular Formular: C12H13FO2
• Molecular Mass: 208.2288232
• Monoisotopic Mass: 208.08995788
• SMILES: C(C(=O)O)C1CCc2c(ccc(c2)F)C1
• Canonical SMILES: OC(=O)CC1CCc2c(C1)ccc(c2)F
• InChI: InChI=1S/C12H13FO2/c13-11-4-3-9-5-8(6-12(14)15)1-2-10(9)7-11/h3-4,7-8H,1-2,5-6H2,(H,14,15)
• InChIKey: JJRFXMTURKSVLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)acetic acid
• IUPAC Traditional name: (6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)acetic acid
• Synonyms: (6-FLUORO-1,2,3,4-TETRAHYDRO-NAPHTHALEN-2-YL)-ACETIC ACID

Database IDs

• CAS Number: 885269-53-4

CALCULATED PROPERTIES

• Acid pKa: 4.2876763
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7434609
• LogD (pH = 7.4): 0.0076162755
• Log P: 2.979548
• Molar Refractivity: 54.5716 cm^3
• Polarizability: 20.770845 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%