bis(propan-2-yl) methylboronate

• ChemBase ID: 145075
• Molecular Formular: C7H17BO2
• Molecular Mass: 144.01968
• Monoisotopic Mass: 144.13216018
• SMILES: B(C)(OC(C)C)OC(C)C
• Canonical SMILES: CB(OC(C)C)OC(C)C
• InChI: InChI=1S/C7H17BO2/c1-6(2)9-8(5)10-7(3)4/h6-7H,1-5H3
• InChIKey: BHOFOFKBMGVFSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(propan-2-yl) methylboronate
• IUPAC Traditional name: diisopropyl methylboronate
• Synonyms: Diisopropoxymethylborane; 二异丙氧基甲基硼烷

Database IDs

• CAS Number: 86595-27-9
• MDL Number: MFCD00010341
• PubChem SID: 162239285; 24857125
• PubChem CID: 3392711

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7213
• LogD (pH = 7.4): 2.7213
• Log P: 2.7213
• Molar Refractivity: 38.3743 cm^3
• Polarizability: 16.993383 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: liquid
• Boiling Point: 105-107 °C/751 mmHg(lit.)
• Flash Point: 44.6 °F; 7 °C
• Density: 0.781 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.376(lit.)

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-36/37/38
• Safety Statements: 16-26-36/37/39
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H335
• GHS Precautionary statements: P210-P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 2

Product Information

• Purity: 97%
• Linear Formula: [(CH3)2CHO]2BCH3

DETAILS

Sigma Aldrich - 283681

Packaging
5 g in glass bottle
Application
Potential derivatizing agent for difunctional compounds for GC and GC-MS analysis.
Reactant for:
• Preparation of alkylborate compounds containing imidazolyl functional groups
• Nickel complexes of monoanionic tripodal ligands (carboxylate shift from nickel to boron)