2,7-dinitro-9H-fluoren-9-one

• ChemBase ID: 146095
• Molecular Formular: C13H6N2O5
• Molecular Mass: 270.19714
• Monoisotopic Mass: 270.0276713
• SMILES: c1cc2c(cc1[N+](=O)[O-])C(=O)c1c2ccc(c1)[N+](=O)[O-]
• Canonical SMILES: O=C1c2cc(ccc2c2c1cc(cc2)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C13H6N2O5/c16-13-11-5-7(14(17)18)1-3-9(11)10-4-2-8(15(19)20)6-12(10)13/h1-6H
• InChIKey: HDVGAFBXTXDYIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-dinitro-9H-fluoren-9-one
• IUPAC Traditional name: 9H-fluoren-9-one, 2,7-dinitro-
• Synonyms: 2,7-Dinitro-9-fluorenone; 2,7-二硝基-9-芴酮

Database IDs

• CAS Number: 31551-45-8
• EC Number: 250-695-1
• MDL Number: MFCD00001153
• PubChem SID: 24846753; 162240294
• PubChem CID: 35842

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.9865468
• LogD (pH = 7.4): 2.9865468
• Log P: 2.9865468
• Molar Refractivity: 70.3611 cm^3
• Polarizability: 26.360346 Å^3
• Polar Surface Area: 108.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 292-295 °C(lit.)

Safety Information

• RTECS: LL9051000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H6N2O5

DETAILS

Sigma Aldrich - 107107

Packaging
10, 50 g in glass bottle