2,9-dimethyl-1,10-phenanthroline

• ChemBase ID: 90332
• Molecular Formular: C14H12N2
• Molecular Mass: 208.25848
• Monoisotopic Mass: 208.10004839
• SMILES: n1c(ccc2ccc3c(c12)nc(cc3)C)C
• Canonical SMILES: Cc1ccc2c(n1)c1nc(C)ccc1cc2
• InChI: InChI=1S/C14H12N2/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9/h3-8H,1-2H3
• InChIKey: IYRGXJIJGHOCFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,9-dimethyl-1,10-phenanthroline
• IUPAC Traditional name: 2,9-dimethyl-1,10-phenanthroline; neocuproine
• Synonyms: DMPHEN; Neocuproine; 2,9-Dimethyl-1,10-phenanthroline hemihydrate; Neocuproine; 2,9-Dimethyl-1,10-phenanthroline; 2,9-Dimethyl-1,10-phenanthroline; NEOCUPROINE; 2,9-二甲基-1,10-菲咯啉; 新亚铜试剂; 2,9-二甲基-1,10-邻二氮杂菲半水化合物

Database IDs

• CAS Number: 484-11-7; 34302-69-7
• EC Number: 207-601-9
• MDL Number: MFCD00004973; MFCD00149306
• Beilstein Number: 153179
• Merck Index: 146449
• PubChem SID: 24897492; 162077151
• PubChem CID: 65237
• Chemspider ID: 58734
• Wikipedia Title: Neocuproine

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.280519
• LogD (pH = 7.4): 2.5465255
• Log P: 2.5512955
• Molar Refractivity: 63.0836 cm^3
• Polarizability: 27.291502 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethanol, Acetone, Ether, Benzene, Light Petroleum (slightly); Slightly soluble in water
• Apperance: Pale yellow solid; white to beige crystalline
• Melting Point: 158-163°C; 160-164°C; 162-164 °C

Safety Information

• Storage Condition: Room Temperature (15-30°C), Protect from light
• Storage Warning: Harmful
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37-60
• TSCA Listed: 是
• 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: ≥98%; 98+%

DETAILS

MP Biomedicals - 02151736

Free Base
Yellowish-tan crystals
Used for spectrophotometric determination of copper.

Sigma Aldrich - N1501

包装
1, 5, 25 g in poly bottle

REFERENCES

• Complexing agent for Cu(I) in the formation of aryl-sulfur bonds by reaction of aryl iodides with aryl and alkyl thiols: Org. Lett., 4, 2803 (2002). Co-catalyst in the Pd-catalyzed oxidation of alcohols: Adv. Synth. Catal., 345, 1341 (2003).
• Reagent for copper: Anal. Chem., 46, 692 (1974).