TRIBUTYLBORANE

Reported in EPA TSCA Inventory.

The CAS registry number of Tri-N-butylboron is 122-56-5. The IUPAC name is tributylborane. Its EINECS registry number is 204-554-6. In addition, the molecular formula is C₁₂H₂₇B and the molecular weight is 182.15. It is a kind of colorless to pale yellow liquid and belongs to the classes of Boranes; Reduction; Synthetic Reagents.

Physical properties about this chemical are: (1)ACD/LogP: 4.88; (2)ACD/LogD (pH 5.5): 4.88; (3)ACD/LogD (pH 7.4): 4.88; (4)ACD/BCF (pH 5.5): 2998.71; (5)ACD/BCF (pH 7.4): 2998.71; (6)ACD/KOC (pH 5.5): 10724.7; (7)ACD/KOC (pH 7.4): 10724.7 ; (8)#Freely Rotating Bonds: 9; (9)Index of Refraction: 1.406; (10)Molar Refractivity: 61.07 cm³; (11)Molar Volume: 248.5 cm³; (12)Polarizability: 24.21 ×10^-24cm³; (13)Surface Tension: 23.3 dyne/cm; (14)Density: 0.732 g/cm³; (15)Flash Point: 94.9 °C; (16)Enthalpy of Vaporization: 42.71 kJ/mol; (17)Boiling Point: 209 °C at 760 mmHg; (18)Vapour Pressure: 0.3 mmHg at 25°C.

Uses of Tri-N-butylboron: it can react with 3-bromobenzaldehyde trisylhydrazone to get 1-bromo-3-pentyl-benzene. This reaction will need reagent Bu₄NOH and solvents tetrahydrofuran and methanol. The reaction time is 0.5 hour with ambient temperature. The yield is about 96%.

When you are using this chemical, please be cautious about it as the following:
This chemical is highly flammable and can cause burns. And it is harmful by inhalation, in contact with skin and if swallowed. It may form explosive peroxides. In addition, it is irritating to eyes, respiratory system and skin. During using it, wear suitable protective clothing, gloves and eye/face protection and should not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer). In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. And in case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.). What's more, you should keep container tightly closed and keep away from sources of ignition.

You can still convert the following datas into molecular structure:
(1)SMILES: B(CCCC)(CCCC)CCCC
(2)InChI:InChI=1/C12H27B/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-12H2,1-3H3
(3)InChIKey: CMHHITPYCHHOGT-UHFFFAOYAQ

The toxicity data is as follows: