6-fluoro-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid

• ChemBase ID: 812851
• Molecular Formular: C11H11FO2
• Molecular Mass: 194.2022432
• Monoisotopic Mass: 194.07430781
• SMILES: c1cc2c(cc1F)CCC(C2)C(=O)O
• Canonical SMILES: OC(=O)C1CCc2c(C1)ccc(c2)F
• InChI: InChI=1S/C11H11FO2/c12-10-4-3-7-5-9(11(13)14)2-1-8(7)6-10/h3-4,6,9H,1-2,5H2,(H,13,14)
• InChIKey: WTWAMKDIUPAFRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
• IUPAC Traditional name: 6-fluoro-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
• Synonyms: 6-FLUORO-1,2,3,4-TETRAHYDRO-NAPHTHALENE-2-CARBOXYLIC ACID

Database IDs

• CAS Number: 885269-59-0

CALCULATED PROPERTIES

• Acid pKa: 4.054249
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3334738
• LogD (pH = 7.4): -0.33618572
• Log P: 2.7909465
• Molar Refractivity: 49.9965 cm^3
• Polarizability: 19.013336 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%