4,7-phenanthroline

• ChemBase ID: 89038
• Molecular Formular: C12H8N2
• Molecular Mass: 180.20532
• Monoisotopic Mass: 180.06874827
• SMILES: n1cccc2c3c(ccc12)nccc3
• Canonical SMILES: c1cnc2c(c1)c1cccnc1cc2
• InChI: InChI=1S/C12H8N2/c1-3-9-10-4-2-8-14-12(10)6-5-11(9)13-7-1/h1-8H
• InChIKey: DATYUTWESAKQQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-phenanthroline
• IUPAC Traditional name: 4,7-phenanthroline
• Synonyms: [4,7]Phenanthroline; 4,7-Phenanthroline; 4,7-菲咯啉

Database IDs

• CAS Number: 230-07-9
• MDL Number: MFCD00004987
• PubChem SID: 162075924; 24858214
• PubChem CID: 67472

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.285433
• LogD (pH = 7.4): 2.2885156
• Log P: 2.2885551
• Molar Refractivity: 53.9006 cm^3
• Polarizability: 23.768024 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172-174 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C12H8N2

DETAILS

Sigma Aldrich - 301868

Packaging
1 g in glass bottle