2,5,12,15,18-pentaoxatricyclo[17.4.0.06,11]tricosa-1(23),6,8,10,19,21-hexaene

• ChemBase ID: 152366
• Molecular Formular: C18H20O5
• Molecular Mass: 316.3484
• Monoisotopic Mass: 316.13107374
• SMILES: c1ccc2c(c1)OCCOCCOc1ccccc1OCCO2
• Canonical SMILES: O1CCOc2ccccc2OCCOc2c(OCC1)cccc2
• InChI: InChI=1S/C18H20O5/c1-3-7-17-15(5-1)20-11-9-19-10-12-21-16-6-2-4-8-18(16)23-14-13-22-17/h1-8H,9-14H2
• InChIKey: QSBFECWPKSRWNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5,12,15,18-pentaoxatricyclo[17.4.0.0^6,^1^1]tricosa-1(23),6,8,10,19,21-hexaene
• IUPAC Traditional name: 23DIBENZO15CROWN5ether
• Synonyms: Dibenzo-15-crown-5; 二苯并-15-冠醚-5

Database IDs

• CAS Number: 14262-60-3
• MDL Number: MFCD00055949
• Beilstein Number: 1690434
• PubChem SID: 162246511
• PubChem CID: 373245

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.9257812
• LogD (pH = 7.4): 2.9257812
• Log P: 2.9257812
• Molar Refractivity: 85.0743 cm^3
• Polarizability: 33.650276 Å^3
• Polar Surface Area: 46.15 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (GC)
• Empirical Formula (Hill Notation): C18H20O5

DETAILS

Sigma Aldrich - 33527

Packaging
1 g in glass bottle