calcium bis(oxolane) diboranuide

• ChemBase ID: 139249
• Molecular Formular: C8H22B2CaO2
• Molecular Mass: 211.95908
• Monoisotopic Mass: 212.14318172
• SMILES: [BH3-].[BH3-].C1CCOC1.C1CCOC1.[Ca+2]
• Canonical SMILES: C1CCCO1.C1CCCO1.[BH3-].[BH3-].[Ca+2]
• InChI: InChI=1S/2C4H8O.2BH4.Ca/c2*1-2-4-5-3-1;;;/h2*1-4H2;2*1H4;/q;;2*-1;+2
• InChIKey: QNDQIIWFODWXIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium bis(oxolane) diboranuide
• IUPAC Traditional name: calcium bis(tetrahydrofuran) diboranuide
• Synonyms: Calcium borohydride bis-tetrahydrofuran complex; Calcium borohydride bis(tetrahydrofuran); 硼氢化钙双四氢呋喃络合物; 双(四氢呋喃)硼氢化钙

Database IDs

• CAS Number: 93573-64-9; 304903-80-8
• MDL Number: MFCD00064774
• PubChem SID: 162233497; 24852645; 24864309
• PubChem CID: 16211532

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.53034693
• LogD (pH = 7.4): 0.53034693
• Log P: 0.53034693
• Molar Refractivity: 20.5535 cm^3
• Polarizability: 8.060449 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Corrosive (C); Flammable (F); Toxic (T)
• UN Number: 3131
• German water hazard class: 3
• Hazard Class: 4.3
• Packing Group: 2
• Risk Statements: 11-14/15-23/24/25-34; 14/15-34
• Safety Statements: 26-36/37/39-43-45; 7/8-26-36/37/39-43-45
• GHS Pictograms: GHS02; GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H261-H301-H311-H314-H331; H261-H314
• GHS Precautionary statements: P231 + P232-P261-P280-P301 + P310-P305 + P351 + P338-P422; P231 + P232-P280-P305 + P351 + P338-P310-P422
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3131 4.3/PG 2
• Supplemental Hazard Statements: Reacts violently with water.

Product Information

• Purity: ≥98.0%
• Linear Formula: Ca(BH4)2 · 2C4H8O; Ca(BH4)2· 2C4H8O

DETAILS

Sigma Aldrich - 389986

Packaging
1, 5 g in glass bottle
Application

• Reactant for preparation of calcium tetradecahydroundecaborate used for synthesizing other salts with boron hydride nido-borates1

Sigma Aldrich - 21057

Other Notes
Ready-to-use, selective reducing agent1,2; e.g. mild reduction of esters3,4