2-(4-bromophenyl)-6-butyl-1,3,6,2-dioxazaborocane

• ChemBase ID: 140787
• Molecular Formular: C14H21BBrNO2
• Molecular Mass: 326.03704
• Monoisotopic Mass: 325.08487132
• SMILES: B1(OCCN(CCO1)CCCC)c1ccc(cc1)Br
• Canonical SMILES: CCCCN1CCOB(OCC1)c1ccc(cc1)Br
• InChI: InChI=1S/C14H21BBrNO2/c1-2-3-8-17-9-11-18-15(19-12-10-17)13-4-6-14(16)7-5-13/h4-7H,2-3,8-12H2,1H3
• InChIKey: ZBXYTGCVRYVFCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)-6-butyl-1,3,6,2-dioxazaborocane
• IUPAC Traditional name: 2-(4-bromophenyl)-6-butyl-1,3,6,2-dioxazaborocane
• Synonyms: 6-Butyl-2-(4-bromophenyl)-1,3,6,2-dioxazaborocane; 4-Bromophenylboronic acid N-butyldiethanolamine ester; 6-丁基-2-(4-溴苯基)-1,3,6,2-二氧氮杂硼烷; 4-溴苯基硼酸N-丁基二乙醇胺酯

Database IDs

• CAS Number: 1257642-68-4
• MDL Number: MFCD09265137
• PubChem SID: 24885568; 162235027
• PubChem CID: 16218353

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3149052
• LogD (pH = 7.4): 4.1126275
• Log P: 4.8961
• Molar Refractivity: 77.1146 cm^3
• Polarizability: 31.912024 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120-124 °C

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25
• Safety Statements: 45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C14H21BBrNO2

DETAILS

Sigma Aldrich - 680494

Packaging
1, 5 g in glass bottle