2-nitro-9H-fluoren-9-one

• ChemBase ID: 145984
• Molecular Formular: C13H7NO3
• Molecular Mass: 225.19958
• Monoisotopic Mass: 225.04259309
• SMILES: c1ccc2c(c1)c1ccc(cc1C2=O)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)C(=O)c1c2cccc1
• InChI: InChI=1S/C13H7NO3/c15-13-11-4-2-1-3-9(11)10-6-5-8(14(16)17)7-12(10)13/h1-7H
• InChIKey: AJEAHBZZHSLIQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitro-9H-fluoren-9-one
• IUPAC Traditional name: 2-nitrofluoren-9-one
• Synonyms: 2-Nitro-9-fluorenone; 2-硝基-9-芴酮

Database IDs

• CAS Number: 3096-52-4
• MDL Number: MFCD00001152
• PubChem SID: 162240184; 24858059
• PubChem CID: 18356

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 3.0465627
• LogD (pH = 7.4): 3.0465627
• Log P: 3.0465627
• Molar Refractivity: 63.0364 cm^3
• Polarizability: 24.4609 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3

PROPERTIES

Physical Property

• Melting Point: 222-223 °C(lit.)

Safety Information

• RTECS: LL9091000
• 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: 99%
• Empirical Formula (Hill Notation): C13H7NO3

DETAILS

Sigma Aldrich - 299758

Packaging
1 g in glass bottle