6-fluoro-2,3,4,9-tetrahydro-1H-carbazole

• ChemBase ID: 34389
• Molecular Formular: C12H12FN
• Molecular Mass: 189.2287832
• Monoisotopic Mass: 189.09537761
• SMILES: c1(ccc2c(c1)c1c([nH]2)CCCC1)F
• Canonical SMILES: Fc1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C12H12FN/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h5-7,14H,1-4H2
• InChIKey: HSQOAURZPIFPOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2,3,4,9-tetrahydro-1H-carbazole
• IUPAC Traditional name: 3-fluoro-6,7,8,9-tetrahydro-5H-carbazole
• Synonyms: 6-Fluoro-2,3,4,9-tetrahydro-1H-carbazole

Database IDs

• CAS Number: 2367-17-1
• MDL Number: MFCD00169901
• PubChem SID: 160997696
• PubChem CID: 5067013

CALCULATED PROPERTIES

• Acid pKa: 17.321276
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.4310577
• LogD (pH = 7.4): 3.4310577
• Log P: 3.4310577
• Molar Refractivity: 54.8746 cm^3
• Polarizability: 21.666454 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%