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

• ChemBase ID: 134418
• Molecular Formular: C14H15ClN2O
• Molecular Mass: 262.7347
• Monoisotopic Mass: 262.08729079
• SMILES: Cc1ccc2ccc3ccc(nc3c2n1)C.O.Cl
• Canonical SMILES: Cc1ccc2c(n1)c1nc(C)ccc1cc2.O.Cl
• InChI: InChI=1S/C14H12N2.ClH.H2O/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;;/h3-8H,1-2H3;1H;1H2
• InChIKey: APDYLFLZNGECIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,9-dimethyl-1,10-phenanthroline hydrate hydrochloride
• IUPAC Traditional name: neocuproine hydrate hydrochloride
• Synonyms: Neocuproine hydrochloride hydrate; 2,9-Dimethyl-1,10-phenanthroline hydrochloride; Neocuproine hydrochloride monohydrate; 2,9-Dimethyl-1,10-phenanthroline hydrochloride hydrate; 2,9-二甲基-1,10-菲咯啉 盐酸盐 水合物; 2,9-二甲基-1,10-菲咯啉 盐酸盐; 新铜试剂 盐酸盐 一水合物

Database IDs

• CAS Number: 332360-00-6; 303136-82-5
• EC Number: 230-732-8
• MDL Number: MFCD00150062
• Beilstein Number: 4584190
• PubChem SID: 24886364; 162228694; 24847469; 24897506
• PubChem CID: 2723838

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: H2O: soluble25 mg/mL, clear
• Apperance: crystalline
• Melting Point: 250 °C (dec.)(lit.)

Safety Information

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

Product Information

• Purity: ≥99.0%; ≥99.0% (AT); 98%
• Suitability: suitable for determination of copper
• Quality: for spectrophotometric det. of Cu
• Empirical Formula (Hill Notation): C14H12N2 · HCl · H2O; C14H12N2 · HCl · xH2O

DETAILS

Sigma Aldrich - N1626

包装
5, 10, 25, 100 g in poly bottle

Sigma Aldrich - 121894

Packaging
5 g in glass bottle