4,7-dichloro-1,10-phenanthroline

• ChemBase ID: 140959
• Molecular Formular: C12H6Cl2N2
• Molecular Mass: 249.09544
• Monoisotopic Mass: 247.99080356
• SMILES: c1cc2c(ccnc2c2c1c(ccn2)Cl)Cl
• Canonical SMILES: Clc1ccnc2c1ccc1c2nccc1Cl
• InChI: InChI=1S/C12H6Cl2N2/c13-9-3-5-15-11-7(9)1-2-8-10(14)4-6-16-12(8)11/h1-6H
• InChIKey: GIEQBYJCGYHHSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-dichloro-1,10-phenanthroline
• IUPAC Traditional name: 4,7-dichloro-1,10-phenanthroline
• Synonyms: 4,7-Dichloro-1,10-phenanthroline; 4,7-二氯-1,10-菲咯啉

Database IDs

• CAS Number: 5394-23-0
• MDL Number: MFCD00233882
• PubChem SID: 162235196; 24885412
• PubChem CID: 219391

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4966295
• LogD (pH = 7.4): 3.4966443
• Log P: 3.4966445
• Molar Refractivity: 63.5102 cm^3
• Polarizability: 27.32624 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 243-247 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H318-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H6Cl2N2

DETAILS

Sigma Aldrich - 678015

Packaging
1 g in glass bottle
250 mg in glass bottle