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

• ChemBase ID: 12401
• Molecular Formular: C9H17BO2
• Molecular Mass: 168.04108
• Monoisotopic Mass: 168.13216018
• SMILES: B1(OC(C(O1)(C)C)(C)C)C1CC1
• Canonical SMILES: CC1(C)OB(OC1(C)C)C1CC1
• InChI: InChI=1S/C9H17BO2/c1-8(2)9(3,4)12-10(11-8)7-5-6-7/h7H,5-6H2,1-4H3
• InChIKey: XGBMQBPLWXTEPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-cyclopropyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: Cyclopropylboronic acid pinacol ester; Cyclopropylboronic acid, pinacol ester; 2-Cyclopropyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; Cyclopropylboronic acid pinacol ester; 2-环丙基-4,4,5,5-四甲基-1,3,2-二恶硼烷; 环丙基硼酸频哪醇酯

Database IDs

• CAS Number: 126689-01-8
• MDL Number: MFCD05663847
• PubChem SID: 160975708; 24884163
• PubChem CID: 2758015

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8295
• LogD (pH = 7.4): 2.8295
• Log P: 2.8295
• Molar Refractivity: 42.9217 cm^3
• Polarizability: 19.21685 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 146 °C; 146°C; 146°C
• Flash Point: 104 °F; 40 °C; 40°C; 40°C(104°F)
• Density: 0.922; 0.922 g/mL at 25 °C
• Refractive Index: n20/D 1.433

Safety Information

• Storage Warning: Flammable/Moisture Sensitive/Store under inert gas; Moisture Sensitive; MOISTURE SENSITIVE, KEEP COLD, FLAMMABLE
• UN Number: 3272; UN3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10
• Safety Statements: 16
• TSCA Listed: false; 否
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3272 3/PG 3

Product Information

• Purity: 96%; 97%; 98%
• Empirical Formula (Hill Notation): C9H17BO2

DETAILS

Sigma Aldrich - 659851

Packaging
1, 5 g in glass bottle