4-amino-9H-fluoren-9-one

• ChemBase ID: 150558
• Molecular Formular: C13H9NO
• Molecular Mass: 195.21666
• Monoisotopic Mass: 195.06841391
• SMILES: c1ccc2c(c1)c1c(cccc1N)C2=O
• Canonical SMILES: Nc1cccc2c1c1ccccc1C2=O
• InChI: InChI=1S/C13H9NO/c14-11-7-3-6-10-12(11)8-4-1-2-5-9(8)13(10)15/h1-7H,14H2
• InChIKey: FFWCEONGEXZNFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-9H-fluoren-9-one
• IUPAC Traditional name: 4-aminofluoren-9-one
• Synonyms: 4-Amino-9-fluorenone; 4-氨基-9-芴酮

Database IDs

• CAS Number: 4269-15-2
• EC Number: 224-257-5
• MDL Number: MFCD00001146
• PubChem SID: 162244719; 24847513
• PubChem CID: 20267

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2767928
• LogD (pH = 7.4): 2.2776415
• Log P: 2.2776525
• Molar Refractivity: 60.4121 cm^3
• Polarizability: 23.822344 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138-140 °C(lit.)

Safety Information

• RTECS: LL8980300
• 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: 95%
• Empirical Formula (Hill Notation): C13H9NO

DETAILS

Sigma Aldrich - 122947

Packaging
1 g in glass bottle