5-methyl-1,10-phenanthroline

• ChemBase ID: 109543
• Molecular Formular: C13H10N2
• Molecular Mass: 194.2319
• Monoisotopic Mass: 194.08439833
• SMILES: Cc1cc2c(nccc2)c2c1cccn2
• Canonical SMILES: Cc1cc2cccnc2c2c1cccn2
• InChI: InChI=1S/C13H10N2/c1-9-8-10-4-2-6-14-12(10)13-11(9)5-3-7-15-13/h2-8H,1H3
• InChIKey: UJAQYOZROIFQHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1,10-phenanthroline
• IUPAC Traditional name: 5-methyl-1,10-phenanthroline
• Synonyms: 5-METHYL-1,10-PHENANTHROLINE MONOHYDRATE; 5-Methyl-1,10-phenanthroline; 5-甲基-1,10-菲咯啉; 5-甲基-1,10-邻二氮杂菲

Database IDs

• CAS Number: 3002-78-6
• EC Number: 221-099-9
• MDL Number: MFCD00004982
• Beilstein Number: 143849
• PubChem SID: 24853839; 162090473
• PubChem CID: 72791

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6950147
• LogD (pH = 7.4): 2.800432
• Log P: 2.8019764
• Molar Refractivity: 58.9418 cm^3
• Polarizability: 25.53318 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111-114°C; 113-114 °C(lit.)

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99%; 99%
• Empirical Formula (Hill Notation): C13H10N2

DETAILS

MP Biomedicals - 05211526

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 230847

Packaging
1 g in glass bottle

REFERENCES

• Reagent for Cu and Fe.
• For use as bidentate nitrogen ligands in Heck type reactions as an alternative to phosphine ligands, see: Synlett, 11, 871 (1992).