bis(propan-2-yl) (3,3-dimethylbut-1-yn-1-yl)boronate

• ChemBase ID: 142313
• Molecular Formular: C12H23BO2
• Molecular Mass: 210.12082
• Monoisotopic Mass: 210.17911038
• SMILES: B(C#CC(C)(C)C)(OC(C)C)OC(C)C
• Canonical SMILES: CC(OB(OC(C)C)C#CC(C)(C)C)C
• InChI: InChI=1S/C12H23BO2/c1-10(2)14-13(15-11(3)4)9-8-12(5,6)7/h10-11H,1-7H3
• InChIKey: FLHZJMZNIOCRSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(propan-2-yl) (3,3-dimethylbut-1-yn-1-yl)boronate
• IUPAC Traditional name: diisopropyl 3,3-dimethylbut-1-yn-1-ylboronate
• Synonyms: (2-tert-Butyl-1-ethynyl)diisopropoxyborane; (3,3-Dimethyl-1-butynyl)boronic acid diisopropyl ester; (2-TERT-BUTYL-1-ETHYNYL)DIISOPROPOXYBORANE; (2-叔丁基-1-乙炔基)二异丙氧基硼烷; (3,3-二甲基-1-丁炔)硼酸二异丙酯

Database IDs

• CAS Number: 121021-24-7
• MDL Number: MFCD06411312
• PubChem SID: 162236543; 24883011
• PubChem CID: 14117495

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.9542
• LogD (pH = 7.4): 4.9542
• Log P: 4.9542
• Molar Refractivity: 58.5371 cm^3
• Polarizability: 25.11466 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 193-194 °C(lit.)
• Flash Point: 109.4 °F; 43 °C
• Density: 0.891 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4160(lit.)

Safety Information

• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• Safety Statements: 16-23-24/25
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C12H23BO2

DETAILS

Sigma Aldrich - 639192

Application
Substrate that participates in a Dotz annulation process leading to a substituted arylboronate capable of further synthetic elaboration as for example, a Suzuki-Miyarura biaryl cross-coupling.1
Packaging
1, 5 g in glass bottle