9-BBN dimer

C₁₆H₂₈B₂CAS 21205-91-4242.02 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₆H₂₈B₂
Molar mass: 242.02 g/mol
Exact mass: 242.2377 Da
logP: 5.27Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 1

Hazards

Danger

H228 Flammable solid100% of notifiers
H261 In contact with water releases flammable gas100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 42 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P231+P232, P240, P241, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P402+P404, P403+P233, P405, P501

Identifiers

CAS number

21205-91-4

SMILES

B1(C2CCCC1CCC2)B3C4CCCC3CCC4

InChIKey

IYDIZBOKVLHCQZ-UHFFFAOYSA-N

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

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 1.43 (m, J = 7.0 Hz, 16H), 1.43 (m, J = 7.0 Hz, 8H), 1.38 (m, J = 7.0 Hz, 4H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 41.9, 33.4, 24.9.

[M + H]+

[M + H]+ Calcd for C16H29B2 243.2450

[M + Na]+

[M + Na]+ Calcd for C16H28B2Na 265.2269

[M − H]−

[M − H]− Calcd for C16H27B2 241.2304

Elemental analysis

Anal. Calcd for C16H28B2: C, 79.41; H, 11.66.

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 name

9-Borabicyclo[3.3.1]nonane dimer

Reactions

9-BORABICYCLO[3.3.1]NONANE DIMER (9-Borabicyclo[3.3.1]nonane, dimer)product

Work with 9-BBN dimer

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Cyclobutylboronic acid849052-26-247 % similar 9-Methoxy-9-borabicyclo(3.3.1)nonane38050-71-440 % similar Cyclopentylboronic acid63076-51-739 % similar B-Cyclohexylboronic acid4441-56-937 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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