bis(propan-2-yl) (dichloromethyl)boronate

• ChemBase ID: 150222
• Molecular Formular: C7H15BCl2O2
• Molecular Mass: 212.9098
• Monoisotopic Mass: 212.05421548
• SMILES: B(C(Cl)Cl)(OC(C)C)OC(C)C
• Canonical SMILES: ClC(B(OC(C)C)OC(C)C)Cl
• InChI: InChI=1S/C7H15BCl2O2/c1-5(2)11-8(7(9)10)12-6(3)4/h5-7H,1-4H3
• InChIKey: XHOSKSMGPJTTSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(propan-2-yl) (dichloromethyl)boronate
• IUPAC Traditional name: diisopropyl dichloromethylboronate
• Synonyms: (Dichloromethyl)diisopropoxyborane; Diisopropyl dichloromethaneboronate; Diisopropyl (dichloromethyl)boronate; Dichloromethyldiisopropoxyborane; 二异丙基(二氯甲基)硼酸酯; 二氯甲基二异丙氧基硼烷

Database IDs

• CAS Number: 62260-99-5
• MDL Number: MFCD00013239
• PubChem SID: 24859445; 162244383
• PubChem CID: 4196730

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.7946
• LogD (pH = 7.4): 4.7946
• Log P: 4.7946
• Molar Refractivity: 47.9925 cm^3
• Polarizability: 20.699001 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 104 °F; 40 °C
• Density: 1.019 g/mL at 25 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36/37/39
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: 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 3

Product Information

• Linear Formula: Cl2CHB[OCH(CH3)2]2

DETAILS

Sigma Aldrich - 324485

Packaging
1 g in glass bottle
Application
Reactant for:
• Formation of carbon-carbon and carbon-heteroatom bonds1
• Solid phase synthesis of aminoboronic acids as potent inhibitors of the hepatitis C virus NS3 proteinase2