5,6-dihydro-1,10-phenanthroline-5,6-dione

• ChemBase ID: 67766
• Molecular Formular: C12H6N2O2
• Molecular Mass: 210.18824
• Monoisotopic Mass: 210.04292744
• SMILES: c12c(C(=O)C(=O)c3cccnc13)cccn2
• Canonical SMILES: O=C1C(=O)c2cccnc2c2c1cccn2
• InChI: InChI=1S/C12H6N2O2/c15-11-7-3-1-5-13-9(7)10-8(12(11)16)4-2-6-14-10/h1-6H
• InChIKey: KCALAFIVPCAXJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dihydro-1,10-phenanthroline-5,6-dione
• IUPAC Traditional name: 1,10-phenanthroline-5,6-dione
• Synonyms: 1,10-Phenanthroline-5,6-dione; 1,10-Phenanthroline-5,6-dione; 1,10-邻二氮杂菲-5,6-二酮

Database IDs

• CAS Number: 27318-90-7
• MDL Number: MFCD00014473
• PubChem SID: 162033501; 24873053
• PubChem CID: 72810

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2550243
• LogD (pH = 7.4): 1.2550614
• Log P: 1.2550619
• Molar Refractivity: 56.0932 cm^3
• Polarizability: 22.549469 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 260 °C (dec.)(lit.); 260(dec.)°C; 260°C dec.

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C12H6N2O2

DETAILS

Sigma Aldrich - 496383

Packaging
1 g in glass bottle