tri-tert-butyl borate

• ChemBase ID: 151224
• Molecular Formular: C12H27BO3
• Molecular Mass: 230.15198
• Monoisotopic Mass: 230.20532512
• SMILES: B(OC(C)(C)C)(OC(C)(C)C)OC(C)(C)C
• Canonical SMILES: CC(OB(OC(C)(C)C)OC(C)(C)C)(C)C
• InChI: InChI=1S/C12H27BO3/c1-10(2,3)14-13(15-11(4,5)6)16-12(7,8)9/h1-9H3
• InChIKey: ZMCWFMOZBTXGKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tri-tert-butyl borate
• IUPAC Traditional name: tri-tert-butyl borate
• Synonyms: Boron tert-butoxide; Tri-tert-butoxyborane; Tri-tert-butyl borate; 三叔丁氧基硼烷; 叔丁醇硼; 三叔丁基硼酸酯

Database IDs

• CAS Number: 7397-43-5
• MDL Number: MFCD00009652
• PubChem SID: 24854180; 162245381
• PubChem CID: 289737

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1765
• LogD (pH = 7.4): 4.1765
• Log P: 4.1765
• Molar Refractivity: 62.5575 cm^3
• Polarizability: 26.89286 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: liquid
• Melting Point: 18-19 °C(lit.)
• Boiling Point: 101 °C/74 mmHg(lit.)
• Flash Point: 29 °C; 84.2 °F
• Density: 0.811 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.389(lit.)

Safety Information

• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• Safety Statements: 16-33
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 98%
• Linear Formula: [(CH3)3CO]3B

DETAILS

Sigma Aldrich - 236608

Packaging
50 g in Sure/Seal™