15-bromo-2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecine

• ChemBase ID: 153077
• Molecular Formular: C14H19BrO5
• Molecular Mass: 347.20166
• Monoisotopic Mass: 346.04158571
• SMILES: c1cc2c(cc1Br)OCCOCCOCCOCCO2
• Canonical SMILES: Brc1ccc2c(c1)OCCOCCOCCOCCO2
• InChI: InChI=1S/C14H19BrO5/c15-12-1-2-13-14(11-12)20-10-8-18-6-4-16-3-5-17-7-9-19-13/h1-2,11H,3-10H2
• InChIKey: GPKJNSIFVWMEEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 15-bromo-2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecine
• IUPAC Traditional name: 15-bromo-2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecine
• Synonyms: (Benzo-15-crown-5)-4′-yl bromide; 4′-Bromobenzo-15-crown-5; (苯并-15-冠-5)-4′-基溴化物; 4′-溴苯并-15 冠-5

Database IDs

• CAS Number: 60835-72-5
• MDL Number: MFCD00143270
• Beilstein Number: 1587587
• PubChem SID: 162247217; 24850020
• PubChem CID: 2724799

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1142044
• LogD (pH = 7.4): 2.1142044
• Log P: 2.1142044
• Molar Refractivity: 77.7687 cm^3
• Polarizability: 30.682564 Å^3
• Polar Surface Area: 46.15 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-71 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0%
• Empirical Formula (Hill Notation): C14H19BrO5

DETAILS

Sigma Aldrich - 16303

Other Notes
Starting material for preparing substituted benzo-15-crown-5 derivatives1,2