tributyl borate

• ChemBase ID: 152360
• Molecular Formular: C12H27BO3
• Molecular Mass: 230.15198
• Monoisotopic Mass: 230.20532512
• SMILES: B(OCCCC)(OCCCC)OCCCC
• Canonical SMILES: CCCCOB(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
• InChIKey: LGQXXHMEBUOXRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tributyl borate
• IUPAC Traditional name: butyl borate
• Synonyms: Boric acid tributylester; Tributoxyborane; Tributyl borate; Boric acid tri-n-butyl ester; n-Butyl borate; Tri-n-butyl borate; Tributyl borate; 三丁氧基甲硼烷; 硼酸三正丁酯; 硼酸三丁酯; 硼酸三正丁酯

Database IDs

• CAS Number: 688-74-4
• EC Number: 211-706-5
• MDL Number: MFCD00009434
• Beilstein Number: 1703865
• PubChem SID: 24889407; 162246505
• PubChem CID: 12712

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; -70 °C(lit.)
• Boiling Point: 114-115 °C/12 mmHg(lit.); 230-235 °C(lit.); 230-235°C
• Flash Point: 199.4 °F; 93 °C; 93°C(199°F)
• Density: 0.853; 0.853 g/mL at 25 °C(lit.)
• Refractive Index: 1.4095; n20/D 1.409; n20/D 1.409(lit.)
• Vapor Density: 7.95 (vs air)

Safety Information

• Storage Warning: Moisture Sensitive
• RTECS: ED4900000
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36/37/39; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227-H303
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-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

• Purity: ≥99.0% (T); 98%
• Linear Formula: [CH3(CH2)3O]3B

DETAILS

Sigma Aldrich - 90795

Packaging
100, 500 mL in glass bottle

REFERENCES

• Used in the synthesis of boronic esters from Grignard or lithium reagents: J. Org. Chem ., 49, 5237 (1984).