5,5-dimethyl-2-(2,4,6-trimethoxyphenyl)-1,3,2-dioxaborinane

• ChemBase ID: 140364
• Molecular Formular: C14H21BO5
• Molecular Mass: 280.12454
• Monoisotopic Mass: 280.14820417
• SMILES: B1(OCC(CO1)(C)C)c1c(cc(cc1OC)OC)OC
• Canonical SMILES: COc1cc(OC)cc(c1B1OCC(CO1)(C)C)OC
• InChI: InChI=1S/C14H21BO5/c1-14(2)8-19-15(20-9-14)13-11(17-4)6-10(16-3)7-12(13)18-5/h6-7H,8-9H2,1-5H3
• InChIKey: ALIYPFTURKMCNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-dimethyl-2-(2,4,6-trimethoxyphenyl)-1,3,2-dioxaborinane
• IUPAC Traditional name: 5,5-dimethyl-2-(2,4,6-trimethoxyphenyl)-1,3,2-dioxaborinane
• Synonyms: 2-(2,4,6-Trimethoxyphenyl)-5,5-dimethyl-1,3,2-dioxaborinane; 2,4,6-Trimethoxyphenylboronic acid neopentyl glycol ester; 2-(2,4,6-三甲氧基苯基)-5,5-二甲基-1,3,2-二氧杂环戊硼烷; 2,4,6-三甲氧基苯硼酸新戊二醇酯

Database IDs

• MDL Number: MFCD11656087
• PubChem SID: 162234608
• PubChem CID: 46739760

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.3197
• LogD (pH = 7.4): 3.3197
• Log P: 3.3197
• Molar Refractivity: 70.6134 cm^3
• Polarizability: 29.726168 Å^3
• Polar Surface Area: 46.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-109 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C14H21BO5

DETAILS

Sigma Aldrich - 702935

Packaging
1, 5 g in glass bottle