1-amino-9H-fluoren-9-one

• ChemBase ID: 150391
• Molecular Formular: C13H9NO
• Molecular Mass: 195.21666
• Monoisotopic Mass: 195.06841391
• SMILES: c1ccc2c(c1)c1cccc(c1C2=O)N
• Canonical SMILES: Nc1cccc2c1C(=O)c1c2cccc1
• InChI: InChI=1S/C13H9NO/c14-11-7-3-6-9-8-4-1-2-5-10(8)13(15)12(9)11/h1-7H,14H2
• InChIKey: KSEPMOMKAQKOSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-9H-fluoren-9-one
• IUPAC Traditional name: 1-aminofluoren-9-one
• Synonyms: 1-Amino-9-fluorenone; 1-氨基-9-芴酮

Database IDs

• CAS Number: 6344-62-3
• EC Number: 228-748-5
• MDL Number: MFCD00001158
• PubChem SID: 24890996; 162244552
• PubChem CID: 80664

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9272952
• LogD (pH = 7.4): 2.9276478
• Log P: 2.9276524
• Molar Refractivity: 60.4121 cm^3
• Polarizability: 23.824146 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-120 °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: 97%
• Empirical Formula (Hill Notation): C13H9NO

DETAILS

Sigma Aldrich - A55799

Packaging
1 g in glass bottle