tetradecahydro-4,7-phenanthroline

• ChemBase ID: 142527
• Molecular Formular: C12H22N2
• Molecular Mass: 194.31648
• Monoisotopic Mass: 194.17829871
• SMILES: C1CC2C3CCCNC3CCC2NC1
• Canonical SMILES: C1CNC2C(C1)C1CCCNC1CC2
• InChI: InChI=1S/C12H22N2/c1-3-9-10-4-2-8-14-12(10)6-5-11(9)13-7-1/h9-14H,1-8H2
• InChIKey: SAJIWHKJMCWNFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetradecahydro-4,7-phenanthroline
• IUPAC Traditional name: tetradecahydro-4,7-phenanthroline
• Synonyms: Tetradecahydro-4,7-phenanthroline; 十四氢-4,7-菲咯啉

Database IDs

• CAS Number: 1071945-88-4
• MDL Number: MFCD15143642
• PubChem SID: 162236755
• PubChem CID: 67336357

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -5.256017
• LogD (pH = 7.4): -4.6783156
• Log P: 1.2173893
• Molar Refractivity: 58.4912 cm^3
• Polarizability: 23.718283 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.044 g/mL at 25 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41-52/53
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C12H22N2

DETAILS

Sigma Aldrich - 705853

Packaging
500 mg in glass bottle