lithium(1+) ion (1s,5s)-9-[(1S,2R,3S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-yl]-9-borabicyclo[3.3.1]nonan-9-uide

• ChemBase ID: 150959
• Molecular Formular: C18H31BLi
• Molecular Mass: 265.19074
• Monoisotopic Mass: 265.26788594
• SMILES: [Li+].[B-]1([C@H]2CCC[C@@H]1CCC2)[C@@H]1[C@H]([C@H]2C([C@@H](C1)C2)(C)C)C
• Canonical SMILES: C[C@@H]1[C@H](C[C@H]2C[C@@H]1C2(C)C)[B-]1[C@@H]2CCC[C@H]1CCC2.[Li+]
• InChI: InChI=1S/C18H32B.Li/c1-12-16-10-13(18(16,2)3)11-17(12)19-14-6-4-7-15(19)9-5-8-14;/h12-17,19H,4-11H2,1-3H3;/q-1;+1/t12-,13+,14-,15+,16-,17-,19?;/m0./s1
• InChIKey: JBOSJEWMOTWSER-WWPAYOJJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: lithium(1+) ion (1s,5s)-9-[(1S,2R,3S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-yl]-9-borabicyclo[3.3.1]nonan-9-uide
• IUPAC Traditional name: lithium(1+) ion (1s,5s)-9-[(1S,2R,3S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-yl]-9-borabicyclo[3.3.1]nonan-9-uide
• Synonyms: Lithium B-isopinocampheyl-9-borabicyclo[3.3.1]nonyl hydride solution; S-Alpine-Hydride®; B-异松蒎基-9-硼杂双环[3.3.1]壬烷氢化锂 溶液

Database IDs

• CAS Number: 100013-07-8
• MDL Number: MFCD00082427
• PubChem SID: 162245118; 24854266
• PubChem CID: 71311494

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.1506
• LogD (pH = 7.4): 4.1506
• Log P: 4.1506
• Molar Refractivity: 77.7234 cm^3
• Polarizability: 33.40704 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 0.92 g/mL at 25 °C(lit.)
• Optical Rotation: [α]20/D +5.5°, neat

Safety Information

• European Hazard Symbols: Corrosive (C); Flammable (F)
• UN Number: 3399
• German water hazard class: 3
• Hazard Class: 4.3
• Packing Group: 1
• Risk Statements: 14/15-34
• Safety Statements: 16-26-27-36/37/39-45
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H260-H314
• GHS Precautionary statements: P223-P231 + P232-P280-P305 + P351 + P338-P370 + P378-P422
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3399 4.3/PG 1
• Supplemental Hazard Statements: Reacts violently with water.

Product Information

• Concentration: 0.5 M in THF
• Empirical Formula (Hill Notation): C18H32BLi

DETAILS

Sigma Aldrich - 237728

Packaging
100 mL in Sure/Seal™
Legal Information
Alpine-Hydride is a registered trademark of Sigma-Aldrich Co. LLC