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

• ChemBase ID: 140709
• Molecular Formular: C14H21BBrNO2
• Molecular Mass: 326.03704
• Monoisotopic Mass: 325.08487132
• SMILES: B1(OCCN(CCO1)CCCC)c1cccc(c1)Br
• Canonical SMILES: CCCCN1CCOB(OCC1)c1cccc(c1)Br
• InChI: InChI=1S/C14H21BBrNO2/c1-2-3-7-17-8-10-18-15(19-11-9-17)13-5-4-6-14(16)12-13/h4-6,12H,2-3,7-11H2,1H3
• InChIKey: BXFIDVYXLHBXPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1257641-31-8
• MDL Number: MFCD09265136
• PubChem SID: 24885567; 162234949
• PubChem CID: 16218352

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3316052
• LogD (pH = 7.4): 4.127387
• Log P: 4.8961
• Molar Refractivity: 77.1146 cm^3
• Polarizability: 31.91213 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-122 °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 - 680486

Packaging
1, 5 g in glass bottle