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Tributylborane

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Name

Tributylborane

EINECS 204-554-6
CAS No. 122-56-5 Density 0.732 g/cm3
PSA 0.00000 LogP 4.88150
Solubility Not miscible or difficult to mix with water. Melting Point -34 °C
Formula C12H27B Boiling Point 209 °C at 760 mmHg
Molecular Weight 182.157 Flash Point 94.9 °C
Transport Information UN 2845 4.2/PG 1 Appearance colorless to pale yellow liquid
Safety 7-23-26-36/37/39-45-16 Risk Codes 17-34-40-36/37/38-20/21/22-11-19
Molecular Structure Molecular Structure of 122-56-5 (Borane, tributyl-) Hazard Symbols HarmfulXn; FlammableF; CorrosiveC
Synonyms

Tri-n-butylborane;Tri-n-butylboron;Tributylborane;Tributylboron;

Article Data 78

Tributylborane Consensus Reports

Reported in EPA TSCA Inventory.

Tributylborane Specification

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%.

Tri-N-butylboron can react with 3-bromobenzaldehyde trisylhydrazone to get 1-bromo-3-pentyl-benzene

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:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 intravenous 104mg/kg (104mg/kg) GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA"

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES

SKIN AND APPENDAGES (SKIN): HAIR: OTHER
Nippon Kokoka Gakkai Zasshi. Journal of the Japanese Stomatological Society. Vol. 22, Pg. 533, 1973.
rat LD50 oral 1125mg/kg (1125mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

LUNGS, THORAX, OR RESPIRATION: DYSPNEA

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES
Nippon Kokoka Gakkai Zasshi. Journal of the Japanese Stomatological Society. Vol. 22, Pg. 533, 1973.

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