3-amino-9H-fluoren-9-one

• ChemBase ID: 149122
• Molecular Formular: C13H9NO
• Molecular Mass: 195.21666
• Monoisotopic Mass: 195.06841391
• SMILES: c1ccc2c(c1)c1cc(ccc1C2=O)N
• Canonical SMILES: Nc1ccc2c(c1)c1ccccc1C2=O
• InChI: InChI=1S/C13H9NO/c14-8-5-6-11-12(7-8)9-3-1-2-4-10(9)13(11)15/h1-7H,14H2
• InChIKey: POZGQVDLSXSKHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-9H-fluoren-9-one
• IUPAC Traditional name: 3-aminofluoren-9-one
• Synonyms: 3-Amino-9-fluorenone; 3-氨基-9-芴酮

Database IDs

• CAS Number: 6276-05-7
• MDL Number: MFCD00001149
• PubChem SID: 162243290; 24851371
• PubChem CID: 235271

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2765653
• LogD (pH = 7.4): 2.2776387
• Log P: 2.2776525
• Molar Refractivity: 60.4121 cm^3
• Polarizability: 23.822721 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154-155 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C13H9NO

DETAILS

Sigma Aldrich - 189227

Packaging
100 mg in glass bottle