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9-BBN DIMER structure
9-BBN DIMER structure

9-BBN DIMER

Iupac Name:9-(9-borabicyclo[3.3.1]nonan-9-yl)-9-borabicyclo[3.3.1]nonane
CAS No.: 21205-91-4
Molecular Weight:244.03
Modify Date.: 2022-11-07 07:00
Introduction: white crystals or crystalline powder View more+
1. Names and Identifiers
1.1 Name
9-BBN DIMER
1.2 Synonyms

9-BBN CRYSTALLINE DIMER 9-BBN,0.5MsolutioninTHF 9-BBN,Dimmer 9-Borabicyclo[3.3.1]nonane dimer,9-BBN Bis-9-borabicyclo[3.3.1]nonane Diborane(6),1,1:2,2-bis(1,5-cyclooctanediyl)-

1.3 CAS No.
21205-91-4
1.4 CID
11322441
1.5 EINECS(EC#)
206-000-9
1.6 Molecular Formula
C16H28B2 (isomer)
1.7 Inchi
InChI=1S/C16H28B2/c1-5-13-7-2-8-14(6-1)17(13)18-15-9-3-10-16(18)12-4-11-15/h13-16H,1-12H2
1.8 InChkey
IYDIZBOKVLHCQZ-UHFFFAOYSA-N
1.9 Canonical Smiles
B1(C2CCCC1CCC2)B3C4CCCC3CCC4
1.10 Isomers Smiles
B1(C2CCCC1CCC2)B3C4CCCC3CCC4
2. Properties
3.1 Density
0.9±0.1 g/cm3
3.1 Melting point
150-152℃
3.1 Boiling point
°Cat760mmHg
3.1 Refractive index
1.480
3.1 Flash Point
°C
3.1 Precise Quality
242.23800
3.1 PSA
0.00000
3.1 logP
5.27080
3.1 Solubility
Soluble in tetrahydrofuran, ether, hexane, benzene, toluene, carbon tetrachloride, chloroform, dichloromethane and dimethylsulfide. Slightly soluble in cyclohexane, dimethoxyethane, diglyme and dioxane.
3.2 Appearance
white crystals or crystalline powder
3.3 Storage

2-8℃

3.4 Chemical Properties
white crystals or crystalline powder
3.5 Water Solubility
Soluble in tetrahydrofuran, ether, hexane, benzene, toluene, carbon tetrachloride, chloroform, dichloromethane and dimethylsulfide. Slightly soluble in cyclohexane, dimethoxyethane, diglyme and dioxane.
3.6 StorageTemp
2-8°C
3. Use and Manufacturing
4.1 Purification Methods
It is available as the solid dimer or in tetrahydrofuran solution. The solid is relatively stable and can be purified by distillation in a vacuum (as dimer) and by recrystallisation from tetrahydrofuran (solubility at room temperature is 9.5%, 0.78M), filter off the solid under N2, wash it with dry pentane and dry it in vacuo at ca 100o. The solid is a dimer (IR 1567cm-1), stable in air (for ca 2 months), and can be heated for 24hours at 200o in an inert atmosphere without loss of hydride activity. It is a dimer in tetrahydrofuran solution also (IR 1567cm-1). It is sensitive to H2O and air (O2) in solution. Its concentration in solution can be determined by reaction with MeOH and measuring the volume of H2 liberated, or it can be oxidised to cis-cyclooctane-1,5-diol (m 73.5-74.5o). [IR: Knights & Brown J Am Chem Soc 90 5280 1968, Brown et al. J Am Chem Soc 96 7765 1974, Brown et al. J Org Chem 41 1778 1976, Brown & Chen J Org Chem 46 3978 1981, Fieser & Fieser Reagents for Org Synth 2 31, 3 24, 10 48, 15 43, 17, 49.] Borane pyridine complex [110 -51 -0] M 92.9, m 8-10o, 10-11o, b 86o/7mm, 100-1 0 1o/12mm, d 4 0.785. Dissolve it in Et2O and wash it with H2O in which it is insoluble. Evaporate the Et2O and distil the residual oil to gives better than 99.8% purity. Its vapour pressure is less than 0.1mm at room temperature. [Taylor et al. J Am Chem Soc 77 1506 1955, Beilstein 20 IV 2235.] 9-BBN DIMERSupplier
4. Safety and Handling
5.1 Hazard Codes
F; Xi
5.1 Risk Statements
R11;R14/15;R36/37/38
5.1 Safety Statements
S26;S43
5.1 Packing Group
I
5.1 Hazard Class
4.2
5.1 RIDADR
UN 3396
5.1 WGK Germany
3
5.1 Safety

Safty information about 9-Borabicyclo[3.3.1]nonane dimer (CAS NO.21205-91-4) is:
Hazard Codes: FlammableF ;IrritantXi
Risk Statements: 11-14/15-36/37/38 
R11:Highly flammable. 
R14/15 :Reacts violently with water and contact with water liberates extremely flammable gases. 
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-43 
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. 
S43:In case of fire use ... (there follows the type of fire-fighting equipment to be used.)
RIDADR: UN 3396 4.3/PG 2
WGK Germany: 3
F: 10-16
HazardClass: 4.2
PackingGroup: I 

5.2 Sensitive
Air & Moisture Sensitive
5.3 Specification

 9-Borabicyclo[3.3.1]nonane dimer , its cas register number is 21205-91-4. It also can be called 9-Bbn dimer ; Bis-9-borabicyclo[3.3.1]nonane ; 9-Bbn Crystalline Dimer ; Dicyclo[3,3,1]9-boron octyl polymer .It is a white crystals or crystalline powder.

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable solids, Category 1

Substances and mixtures, which in contact with water, emit flammable gases, Category 2

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H228 Flammable solid

H261 In contact with water releases flammable gas

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking.

P240 Ground and bond container and receiving equipment.

P241 Use explosion-proof [electrical/ventilating/lighting/...] equipment.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P223 Do not allow contact with water.

P231+P232 Handle and store contents under inert gas/.... Protect from moisture.

P264 Wash ... thoroughly after handling.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

Response

P370+P378 In case of fire: Use ... to extinguish.

P302+P335+P334 IF ON SKIN: Brush off loose particles from skin. Immerse in cool water [or wrap in wet bandages].

P302+P352 IF ON SKIN: Wash with plenty of water/...

P321 Specific treatment (see ... on this label).

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

Storage

P402+P404 Store in a dry place. Store in a closed container.

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

8. Computational chemical data
  • Molecular Weight: 244.03g/mol
  • Molecular Formula: C16H28B2
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 242.2377112
  • Monoisotopic Mass: 242.2377112
  • Complexity: 230
  • Rotatable Bond Count: 1
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 0
  • Topological Polar Surface Area: 0
  • Heavy Atom Count: 18
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADceN4AAAAAAAAAAAAAAAAAAAAAAAAAAAkSJEgAAAYMAAAAABgGAAAAAAACACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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10. Realated Product Infomation