4-methyl-1,10-phenanthroline

• ChemBase ID: 137378
• Molecular Formular: C13H10N2
• Molecular Mass: 194.2319
• Monoisotopic Mass: 194.08439833
• SMILES: Cc1ccnc2c1ccc1c2nccc1
• Canonical SMILES: Cc1ccnc2c1ccc1c2nccc1
• InChI: InChI=1S/C13H10N2/c1-9-6-8-15-13-11(9)5-4-10-3-2-7-14-12(10)13/h2-8H,1H3
• InChIKey: NAZZKEZTSOOCSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1,10-phenanthroline
• IUPAC Traditional name: 4-methyl-1,10-phenanthroline
• Synonyms: 4-Methyl-1,10-phenanthroline; 4-甲基-1,10-邻二氮杂菲

Database IDs

• CAS Number: 31301-28-7
• MDL Number: MFCD00004978
• PubChem SID: 162231641; 24884363
• PubChem CID: 93149

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5838451
• LogD (pH = 7.4): 2.7983117
• Log P: 2.8019764
• Molar Refractivity: 58.9418 cm^3
• Polarizability: 25.532597 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Crystalline
• Melting Point: 143-145 °C(lit.); 144-145°C

Safety Information

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

Product Information

• Purity: 97%; 99%
• Empirical Formula (Hill Notation): C13H10N2

DETAILS

Sigma Aldrich - 658529

Packaging
1 g in glass bottle