2-(3-bromopropyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 141240
• Molecular Formular: C9H18BBrO2
• Molecular Mass: 248.95302
• Monoisotopic Mass: 248.05832222
• SMILES: B1(OC(C(O1)(C)C)(C)C)CCCBr
• Canonical SMILES: BrCCCB1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C9H18BBrO2/c1-8(2)9(3,4)13-10(12-8)6-5-7-11/h5-7H2,1-4H3
• InChIKey: CHQXFJUKMDJWHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromopropyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-(3-bromopropyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-(3-Bromopropyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 3-Bromopropylboronic acid pinacol ester; 2-(3-溴丙基)-4,4,5,5-四甲基-1,3,2-二氧杂硼烷; 3-溴丙基硼酸频哪醇酯

Database IDs

• CAS Number: 124215-44-7
• MDL Number: MFCD10567053
• PubChem SID: 162235475
• PubChem CID: 14836669

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0981
• LogD (pH = 7.4): 3.0981
• Log P: 3.0981
• Molar Refractivity: 53.1833 cm^3
• Polarizability: 22.638926 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 61-64°C/0.35mm; 74-80 °C/1.1 mmHg
• Density: 1.177; 1.177 g/mL at 25 °C
• Refractive Index: n20/D 1.4559

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280G-P305+P351+P338
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C9H18BBrO2

DETAILS

Sigma Aldrich - 695858

Packaging
1 g in glass bottle