5,6-dimethyl-1,10-phenanthroline

• ChemBase ID: 110447
• Molecular Formular: C14H12N2
• Molecular Mass: 208.25848
• Monoisotopic Mass: 208.10004839
• SMILES: Cc1c(C)c2c(nccc2)c2c1cccn2
• Canonical SMILES: Cc1c(C)c2cccnc2c2c1cccn2
• InChI: InChI=1S/C14H12N2/c1-9-10(2)12-6-4-8-16-14(12)13-11(9)5-3-7-15-13/h3-8H,1-2H3
• InChIKey: BRPQDJPJBCQFSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-1,10-phenanthroline
• IUPAC Traditional name: 5,6-dimethyl-1,10-phenanthroline
• Synonyms: 5,6-Dimethyl-1,10-phenanthroline; 5,6-DIMETHYL-1,10-PHENANTHROLINE; 5,6-二甲基-1,10-菲咯啉

Database IDs

• CAS Number: 3002-81-1
• EC Number: 221-100-2
• MDL Number: MFCD00004983
• Beilstein Number: 160918
• PubChem SID: 24858212; 162096441
• PubChem CID: 76357

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1630287
• LogD (pH = 7.4): 3.31306
• Log P: 3.315398
• Molar Refractivity: 63.983 cm^3
• Polarizability: 27.291067 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 266-269 °C; 266-269 °C(lit.)

Safety Information

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

Product Information

• Purity: ≥97.0% (UV); 99%
• Grade: purum p.a.
• Quality: for spectrophotometric det. of Fe(II), Cu(I), Co, Ni
• Empirical Formula (Hill Notation): C14H12N2

DETAILS

MP Biomedicals - 05215051

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 301817

Packaging
1 g in glass bottle
500 mg in glass bottle

Sigma Aldrich - 41280

Other Notes
Reagent for the spectrophotometric det. of transition metals1