1,7-phenanthroline

• ChemBase ID: 146475
• Molecular Formular: C12H8N2
• Molecular Mass: 180.20532
• Monoisotopic Mass: 180.06874827
• SMILES: c1cc2ccc3c(c2nc1)cccn3
• Canonical SMILES: c1cnc2c(c1)ccc1c2cccn1
• InChI: InChI=1S/C12H8N2/c1-3-9-5-6-11-10(4-2-7-13-11)12(9)14-8-1/h1-8H
• InChIKey: OZKOMUDCMCEDTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,7-phenanthroline
• IUPAC Traditional name: 1,7-phenanthroline
• Synonyms: 1,7-Phenanthroline; 1,7-菲啰啉

Database IDs

• CAS Number: 230-46-6
• EC Number: 205-936-5
• MDL Number: MFCD00004971
• PubChem SID: 162240671; 24858213
• PubChem CID: 67473

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.286876
• LogD (pH = 7.4): 2.288534
• Log P: 2.2885551
• Molar Refractivity: 53.9006 cm^3
• Polarizability: 23.771198 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Crystalline
• Melting Point: 77-81°C; 79-81 °C(lit.)

Safety Information

• RTECS: SF8290000
• European Hazard Symbols: Nature polluting (N); Toxic (T); X
• UN Number: 2811; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20/21/22-68; 25-41-50/53
• Safety Statements: 26-39-45-60-61; 36/37
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H318-H410; H331-H302-H312-H341
• GHS Precautionary statements: P261-P280-P302+P352-P321-P405-P501A; P273-P280-P301 + P310-P305 + P351 + P338-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C12H8N2

DETAILS

Sigma Aldrich - 301841

Packaging
1 g in glass bottle