2-methoxy-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 87575
• Molecular Formular: C7H15BO3
• Molecular Mass: 158.0032
• Monoisotopic Mass: 158.11142474
• SMILES: O1C(C(C)(C)OB1OC)(C)C
• Canonical SMILES: COB1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C7H15BO3/c1-6(2)7(3,4)11-8(9-5)10-6/h1-5H3
• InChIKey: JZZJAWSMSXCSIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-methoxy-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-Methoxy-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; Methyl pinacolyl borate; Methoxyboronic acid, pinacol ester; 2-Methoxy-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; Methoxyboronic acid pinacol ester; 2-Methoxy-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 2-甲氧基-4,4,5,5-四甲基-1,3,2-二杂氧戊硼烷; 甲氧基硼酸频哪醇酯; 2-甲氧基-4,4,5,5-四甲基-1,3,2-二氧硼戊环

Database IDs

• CAS Number: 1195-66-0
• MDL Number: MFCD03093086
• Beilstein Number: 2827758
• PubChem SID: 162074615
• PubChem CID: 10975759

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4799
• LogD (pH = 7.4): 2.4799
• Log P: 2.4799
• Molar Refractivity: 37.2857 cm^3
• Polarizability: 16.963465 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 120°C/228mm; 120°C/228mm
• Flash Point: 107.6 °F; 42 °C; 46°C; 46°C(114°F)
• Density: 0.9642; 0.9642 g/mL at 25 °C; 0.966
• Refractive Index: 1.4100; n20/D 1.4096

Safety Information

• Storage Warning: Flammable/Irritant/Moisture Sensitive/Store under Argon; Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10; 10-36
• Safety Statements: 26
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226; H226-H319
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A; 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

• Purity: 96%; 97%
• Empirical Formula (Hill Notation): C7H15BO3

DETAILS

Sigma Aldrich - 673943

Packaging
5, 25 g in glass bottle

REFERENCES

• Boronation reagent; see 2-Isopropoxy-4,4,5,5-tetramethyl-1,3,2-dioxaborolane, L17278 .