tributyl (11B)borate

• ChemBase ID: 137071
• Molecular Formular: C12H27BO3
• Molecular Mass: 230.3502854
• Monoisotopic Mass: 230.20532512
• SMILES: [11B](OCCCC)(OCCCC)OCCCC
• Canonical SMILES: CCCCO[11B](OCCCC)OCCCC
• InChI: InChI=1S/C12H27BO3/c1-4-7-10-14-13(15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3/i13+0
• InChIKey: LGQXXHMEBUOXRP-XFLZAFPTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tributyl (^1^1B)borate
• IUPAC Traditional name: tributyl (^1^1B)borate
• Synonyms: Tributoxyborane-11B; Tributyl borate-11B; 硼酸三丁酯-11B

Database IDs

• CAS Number: 207742-78-7
• MDL Number: MFCD03427588
• PubChem SID: 162231336; 24866771
• PubChem CID: 16212784

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.2973
• LogD (pH = 7.4): 5.2973
• Log P: 5.2973
• Molar Refractivity: 62.7615 cm^3
• Polarizability: 26.89286 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: -70 °C(lit.)
• Boiling Point: 230-235 °C(lit.)
• Flash Point: 199.4 °F; 93 °C
• Density: 0.857 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.408(lit.)
• Mass Shift: depleted

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Isotopic Purity: 99 atom % 11B
• Linear Formula: [CH3(CH2)3O]311B

DETAILS

Sigma Aldrich - 427632

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.