2-(cyclohex-1-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 69999
• Molecular Formular: C12H21BO2
• Molecular Mass: 208.10494
• Monoisotopic Mass: 208.16346031
• SMILES: O1B(OC(C1(C)C)(C)C)C1=CCCCC1
• Canonical SMILES: CC1(C)OB(OC1(C)C)C1=CCCCC1
• InChI: InChI=1S/C12H21BO2/c1-11(2)12(3,4)15-13(14-11)10-8-6-5-7-9-10/h8H,5-7,9H2,1-4H3
• InChIKey: QNZFUMVTUFOLRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclohex-1-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-(cyclohex-1-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-(1-Cyclohexenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 1-Cyclohexen-1-yl-boronic acid pinacol ester; 2-(Cyclohex-1-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; Cyclohex-1-ene-1-boronic acid, pinacol ester; 1-Cyclohexen-yl-boronic acid pinacol ester; 1-Cyclohexene-1-boronic acid pinacol ester; CYCLOHEXENE-1-BORONIC ACID PINACOL ESTER; 环己烯-1-硼酸频哪醇酯; 1-环己烯-1-硼酸频哪醇酯

Database IDs

• CAS Number: 141091-37-4
• MDL Number: MFCD05663845
• PubChem SID: 24883742; 162035724
• PubChem CID: 10932675

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2208
• LogD (pH = 7.4): 3.2208
• Log P: 3.2208
• Molar Refractivity: 58.2891 cm^3
• Polarizability: 24.50942 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 103 °C; 217.4 °F

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 95+%; 98%
• Empirical Formula (Hill Notation): C12H21BO2

DETAILS

Sigma Aldrich - 650277

Packaging
1 g in glass bottle
500 mg in glass bottle