3-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-one

• ChemBase ID: 146076
• Molecular Formular: C11H11FO
• Molecular Mass: 178.2028432
• Monoisotopic Mass: 178.07939319
• SMILES: c1cc2c(cc1F)C(=O)CCCC2
• Canonical SMILES: Fc1ccc2c(c1)C(=O)CCCC2
• InChI: InChI=1S/C11H11FO/c12-9-6-5-8-3-1-2-4-11(13)10(8)7-9/h5-7H,1-4H2
• InChIKey: INDIENDTRXERIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-one
• IUPAC Traditional name: 3-fluoro-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
• Synonyms: 8-Fluoro-1-benzosuberone; 8-氟-1-苯并环庚酮

Database IDs

• CAS Number: 24484-21-7
• MDL Number: MFCD00075202
• PubChem SID: 24860841; 162240275
• PubChem CID: 579050

CALCULATED PROPERTIES

• Acid pKa: 16.916666
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8683953
• LogD (pH = 7.4): 2.8683953
• Log P: 2.8683953
• Molar Refractivity: 49.1441 cm^3
• Polarizability: 18.440754 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 84-86 °C/0.001 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 1.16 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.541(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C11H11FO

DETAILS

Sigma Aldrich - 340669

Packaging
1, 5 g in glass bottle