2,7-dinitro-9H-fluorene

• ChemBase ID: 148450
• Molecular Formular: C13H8N2O4
• Molecular Mass: 256.21362
• Monoisotopic Mass: 256.04840675
• SMILES: c1cc2c(cc1[N+](=O)[O-])Cc1c2ccc(c1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)Cc1c2ccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C13H8N2O4/c16-14(17)10-1-3-12-8(6-10)5-9-7-11(15(18)19)2-4-13(9)12/h1-4,6-7H,5H2
• InChIKey: IHZCVUBSTYOFSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-dinitro-9H-fluorene
• IUPAC Traditional name: 9H-fluorene, 2,7-dinitro-
• Synonyms: 2,7-Dinitrofluorene; 2,7-Dinitro-9H-fluorene; 2,7-二硝基芴

Database IDs

• CAS Number: 5405-53-8
• EC Number: 226-457-8
• MDL Number: MFCD00001121
• Beilstein Number: 2057852
• PubChem SID: 162242625; 24893581
• PubChem CID: 21502

CALCULATED PROPERTIES

• Acid pKa: 14.381485
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6189878
• LogD (pH = 7.4): 3.6189878
• Log P: 3.6189878
• Molar Refractivity: 67.5144 cm^3
• Polarizability: 26.031305 Å^3
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C dec.

Safety Information

• RTECS: LL7175000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 40; 68
• Safety Statements: 36/37; 7-22-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H341; H351
• GHS Precautionary statements: P281; P281-P201-P202-P308+P313-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C13H8N2O4

DETAILS

Sigma Aldrich - D196401

Packaging
5 g in glass bottle