2,8,9-trioxa-5-aza-1-borabicyclo[3.3.3]undecane

• ChemBase ID: 111412
• Molecular Formular: C6H12BNO3
• Molecular Mass: 156.97538
• Monoisotopic Mass: 157.09102365
• SMILES: C1CN2CCOB(O1)OCC2
• Canonical SMILES: C1CN2CCOB(O1)OCC2
• InChI: InChI=1S/C6H12BNO3/c1-4-9-7-10-5-2-8(1)3-6-11-7/h1-6H2
• InChIKey: NKPKVNRBHXOADG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,8,9-trioxa-5-aza-1-borabicyclo[3.3.3]undecane
• IUPAC Traditional name: 2,8,9-trioxa-5-aza-1-borabicyclo[3.3.3]undecane
• Synonyms: TRIETHANOLAMINE BORATE; 2,2',2''-Nitrilotriethyl borate; Boratrane; 2,2′,2′′-Nitrilotriethyl borate; Triethanolamine borate; 三乙醇胺硼酸盐; 三乙醇胺硼酸盐

Database IDs

• CAS Number: 122-55-4; 283-56-7
• EC Number: 206-003-5
• MDL Number: MFCD00003272
• Beilstein Number: 774536
• PubChem SID: 24900321; 162096867
• PubChem CID: 84862

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.31083232
• LogD (pH = 7.4): 1.1217654
• Log P: 1.2986
• Molar Refractivity: 35.2218 cm^3
• Polarizability: 15.941044 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235-237 °C(lit.); 239°C

Safety Information

• RTECS: YJ8968050
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• 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: 95+%; 97%
• Empirical Formula (Hill Notation): C6H12BNO3

DETAILS

MP Biomedicals - 05219071

MP Biomedicals Rare Chemical collection

Sigma Aldrich - T58408

Packaging
100, 500 g in poly bottle