3,8-dinitro-6-phenylphenanthridine

• ChemBase ID: 158698
• Molecular Formular: C19H11N3O4
• Molecular Mass: 345.30834
• Monoisotopic Mass: 345.07495585
• SMILES: c1ccc(cc1)c1c2cc(ccc2c2ccc(cc2n1)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)c(nc1c2ccc(c1)[N+](=O)[O-])c1ccccc1
• InChI: InChI=1S/C19H11N3O4/c23-21(24)13-6-8-15-16-9-7-14(22(25)26)11-18(16)20-19(17(15)10-13)12-4-2-1-3-5-12/h1-11H
• InChIKey: FCDIEAMONAJOJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,8-dinitro-6-phenylphenanthridine
• IUPAC Traditional name: 3,8-dinitro-6-phenylphenanthridine
• Synonyms: 3,8-Dinitro-6-phenylphenanthridine; 3,8-二硝基-6-苯基菲啶

Database IDs

• CAS Number: 82921-86-6
• EC Number: 280-064-6
• MDL Number: MFCD00075060
• PubChem SID: 162252834; 24860322
• PubChem CID: 3019093

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.0333896
• LogD (pH = 7.4): 5.033421
• Log P: 5.0334215
• Molar Refractivity: 95.8431 cm^3
• Polarizability: 39.151615 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 270-275 °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: 98%
• Empirical Formula (Hill Notation): C19H11N3O4

DETAILS

Sigma Aldrich - 335460

Packaging
5 g in glass bottle