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

• ChemBase ID: 141887
• Molecular Formular: C14H21BO4
• Molecular Mass: 264.12514
• Monoisotopic Mass: 264.15328955
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(cc(c1)OC)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H21BO4/c1-13(2)14(3,4)19-15(18-13)10-7-11(16-5)9-12(8-10)17-6/h7-9H,1-6H3
• InChIKey: CZYHRTIJLUONKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-(3,5-dimethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-(3,5-Dimethoxy)-phenyl-4,4,5,5-tetramethyl-(1,3,2)-dioxaborolane; 3,5-Dimethoxyphenylboronic acid pinacol ester; 2-(3,5-二甲氧基)-苯基-4,4,5,5-四甲基-(1,3,2)-二氧杂环硼戊烷; 3,5-二甲氧基苯硼酸频哪醇酯

Database IDs

• CAS Number: 365564-07-4
• MDL Number: MFCD05865191
• PubChem SID: 24882586; 162236120
• PubChem CID: 16217660

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.395
• LogD (pH = 7.4): 3.395
• Log P: 3.395
• Molar Refractivity: 68.6395 cm^3
• Polarizability: 29.033497 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-94 °C(lit.)

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): C14H21BO4

DETAILS

Sigma Aldrich - 633909

Packaging
1, 5 g in glass bottle