2-(6-fluoro-2,3-dihydro-1H-inden-1-yl)acetic acid

• ChemBase ID: 292246
• Molecular Formular: C11H11FO2
• Molecular Mass: 194.2022432
• Monoisotopic Mass: 194.07430781
• SMILES: OC(=O)CC1CCc2ccc(F)cc12
• Canonical SMILES: OC(=O)CC1CCc2c1cc(F)cc2
• InChI: InChI=1S/C11H11FO2/c12-9-4-3-7-1-2-8(5-11(13)14)10(7)6-9/h3-4,6,8H,1-2,5H2,(H,13,14)
• InChIKey: LHUYQQXFPZPNDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-fluoro-2,3-dihydro-1H-inden-1-yl)acetic acid
• IUPAC Traditional name: (6-fluoro-2,3-dihydro-1H-inden-1-yl)acetic acid
• Synonyms: 2-(6-Fluoro-2,3-dihydro-1H-inden-1-yl)acetic acid

Database IDs

• CAS Number: 1188044-87-2
• MDL Number: MFCD16303859
• PubChem SID: 180677777
• PubChem CID: 71463846

CALCULATED PROPERTIES

• Acid pKa: 4.14883
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.167752
• LogD (pH = 7.4): -0.5326324
• Log P: 2.5349793
• Molar Refractivity: 49.9706 cm^3
• Polarizability: 18.941175 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 96%; 98%