2,9-dimethyl-1,10-phenanthroline hydrate

• ChemBase ID: 149414
• Molecular Formular: C14H14N2O
• Molecular Mass: 226.27376
• Monoisotopic Mass: 226.11061308
• SMILES: Cc1ccc2ccc3ccc(nc3c2n1)C.O
• Canonical SMILES: Cc1ccc2c(n1)c1nc(C)ccc1cc2.O
• InChI: InChI=1S/C14H12N2.H2O/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;/h3-8H,1-2H3;1H2
• InChIKey: MFZBSWSCIWCRKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,9-dimethyl-1,10-phenanthroline hydrate
• IUPAC Traditional name: neocuproine hydrate
• Synonyms: 2,9-Dimethyl-1,10-phenanthroline hydrate; Neocuproine hydrate; 2,9-DiMethyl-1,10-phenanthroline heMihydrate; 2,9-Dimethyl-1,10-phenanthroline; Neocuproine hemihydrate; 2,9-二甲基-1,10-菲咯啉 水合物; 新亚铜试剂 水合物; 2,9-二甲基-1,10-菲咯啉; 新铜试剂 半水合物

Database IDs

• CAS Number: 654054-57-6; 34302-69-7
• EC Number: 207-601-9
• MDL Number: MFCD00149306
• Beilstein Number: 153179
• PubChem SID: 162243579; 24847471; 24886362
• PubChem CID: 16211234

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: methanol: soluble0.1 g/mL, clear
• Melting Point: 159-164 °C

Safety Information

• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41; 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H302-H315-H318-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.0%; ≥99.0% (NT); 97%; 99%
• Quality: for spectrophotometric det. of Cu
• Empirical Formula (Hill Notation): C14H12N2 · 0.5H2O; C14H12N2 · xH2O

DETAILS

Sigma Aldrich - 121908

Packaging
5, 25 g in glass bottle

Sigma Aldrich - 72080

Other Notes
Reagent for the spectrophotometric determination of copper1,2