phenanthridine

• ChemBase ID: 128913
• Molecular Formular: C13H9N
• Molecular Mass: 179.21726
• Monoisotopic Mass: 179.07349929
• SMILES: c1ccc2c(c1)cnc1ccccc21
• Canonical SMILES: c1ccc2c(c1)cnc1c2cccc1
• InChI: InChI=1S/C13H9N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H
• InChIKey: RDOWQLZANAYVLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenanthridine
• IUPAC Traditional name: phenanthridine
• Synonyms: Phenanthridine; Benzo[c]quinoline; Phenanthridine; 苯并[c]喹啉; 菲啶

Database IDs

• CAS Number: 229-87-8
• EC Number: 205-934-4
• MDL Number: MFCD00004989
• Beilstein Number: 120204
• PubChem SID: 24849674; 24855920; 162223215; 24887200
• PubChem CID: 9189
• Wikipedia Title: Phenanthridine

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0727148
• LogD (pH = 7.4): 3.11974
• Log P: 3.1203773
• Molar Refractivity: 56.4295 cm^3
• Polarizability: 24.764624 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: slightly soluble in water
• Melting Point: 104-107 °C; 104-107 °C(lit.); 107.4°C
• Boiling Point: 348.9°C; 349 °C/769 mmHg(lit.)
• Flash Point: 100 °C; 212 °F
• Fluorescence: λex 305 nm; λem 370 nm in DMSO

Safety Information

• RTECS: SF7928000
• 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: ≥98.0% (GC); ≥99%; 98%
• Suitability: suitable for fluorescence
• Purified By: sublimation
• Product Line: BioReagent
• Empirical Formula (Hill Notation): C13H9N

DETAILS

Sigma Aldrich - 77490

Analysis Note
In addition to the emission maximum at 370 nm, there are lower maxima at 351, 390, 410, and 442 nm.

Sigma Aldrich - 157384

Packaging
5 g in glass bottle

Sigma Aldrich - 262692

Packaging
1, 5 g in glass bottle