(2H8)-1,10-phenanthroline

• ChemBase ID: 145848
• Molecular Formular: C12H8N2
• Molecular Mass: 180.20532
• Monoisotopic Mass: 180.06874827
• SMILES: c1cc2ccc3cccnc3c2nc1
• Canonical SMILES: c1ccc2c(n1)c1ncccc1cc2
• InChI: InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H
• InChIKey: DGEZNRSVGBDHLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₈)-1,10-phenanthroline
• IUPAC Traditional name: (^2H₈)-1,10-phenanthroline
• Synonyms: 1,10-Phenanthroline-d8; 1,10-菲咯啉-d8

Database IDs

• CAS Number: 90412-47-8
• PubChem SID: 24872630; 162240049
• PubChem CID: 12110380

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: 23.820095 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114-117 °C(lit.)
• Mass Shift: M+8

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-50/53
• Safety Statements: 45-60-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H410
• GHS Precautionary statements: P273-P301 + P310-P501
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 188.10 by atom % calculation
• Empirical Formula (Hill Notation): C12D8N2

DETAILS

Sigma Aldrich - 491055

Packaging
500 mg in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.