1,10-phenanthroline hydrate hydrochloride

• ChemBase ID: 80963
• Molecular Formular: C12H11ClN2O
• Molecular Mass: 234.68154
• Monoisotopic Mass: 234.05599066
• SMILES: n1cccc2c1c1c(cc2)cccn1.O.Cl
• Canonical SMILES: c1ccc2c(n1)c1ncccc1cc2.O.Cl
• InChI: InChI=1S/C12H8N2.ClH.H2O/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;/h1-8H;1H;1H2
• InChIKey: NDLHUHRGAIHALB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,10-phenanthroline hydrate hydrochloride
• IUPAC Traditional name: 1,10-phenanthroline hydrate hydrochloride; phen hydrate hydrochloride
• Synonyms: 1,10-Phenanthroline hydrochloride monohydrate; o-PHENANTHROLINE HYDROCHLORIDE; 1,10-Phenanthroline hydrochloride monohydrate; o-Phenanthroline hydrochloride monohydrate; 1,10-Phenanthroline monohydrochloride monohydrate; 1,10-Phenanthroline hydrochloride monohydrate; 1,10-邻二氮杂菲 一盐酸盐 一水合物; 1,10-菲咯啉 盐酸盐 一水合物; 邻菲咯啉 盐酸盐 一水合物; 1,10-菲咯啉 单盐酸盐 一水合物; 1,10-菲咯啉 盐酸盐 一水合物

Database IDs

• CAS Number: 3829-86-5; 18851-33-7
• EC Number: 223-325-1
• MDL Number: MFCD00150061
• Beilstein Number: 4007967
• PubChem SID: 24860290; 162068082; 24887202; 24898183
• PubChem CID: 2723715

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2141137
• LogD (pH = 7.4): 2.287525
• Log P: 2.2885551
• Molar Refractivity: 53.9006 cm^3
• Polarizability: 23.776546 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224-225 °C(lit.); 224-227 °C (from dried material); ca 225°C dec.

Safety Information

• Storage Warning: Toxic
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2811; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 25-50/53
• Safety Statements: 45-60-61
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H400-H410; H301-H410
• GHS Precautionary statements: P273-P264-P301+P310-P321-P405-P501A; P273-P301 + P310-P501
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: ≥99.0%; ≥99.0% (AT); 97%; 99%; 99.5-102% (calc. on dry substance)
• Grade: for spectrophotometric det.; JIS special grade; Reag. Ph. Eur.
• Suitability: passes test for sensitivity to Fe2+
• Ignition Residue: ≤0.2% (as SO4)
• Loss on Drying: ≤8% loss on drying, 105 °C
• Empirical Formula (Hill Notation): C12H8N2 · HCl · H2O

DETAILS

Sigma Aldrich - 77510

Packaging
5, 25 g in glass bottle

Sigma Aldrich - P13002

Packaging
10, 25 g in poly bottle

Sigma Aldrich - 31043

General description
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