2,6-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenol

• ChemBase ID: 75149
• Molecular Formular: C14H21BO3
• Molecular Mass: 248.12574
• Monoisotopic Mass: 248.15837493
• SMILES: B1(c2cc(c(c(c2)C)O)C)OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cc(C)c(c(c1)C)O
• InChI: InChI=1S/C14H21BO3/c1-9-7-11(8-10(2)12(9)16)15-17-13(3,4)14(5,6)18-15/h7-8,16H,1-6H3
• InChIKey: TYCKOBOJYNRIBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
• IUPAC Traditional name: 2,6-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
• Synonyms: 2,6-Dimethyl-4-(4,4-5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol; 3,5-Dimethyl-4-hydroxybenzeneboronic acid, pinacol ester; 2,6-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol; 3,5-Dimethyl-4-hydroxyphenylboronic acid pinacol ester; 4-Hydroxy-3,5-dimethylphenylboronic acid, pinacol cyclic ester; 4-Hydroxy-3,5-dimethylphenylboronic acid pinacol ester; 2,6-DIMETHYL-4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PHENOL; 2,6-二甲基-4-(4,4,5,5-四甲基-1,3,2-二杂氧戊硼烷-2-基)苯酚; 3,5-二甲基-4-羟基苯硼酸频哪醇酯; 4-羟基-3,5-二甲基苯硼酸频哪醇环酯; 2,6-二甲基-4-(4,4,5,5-四甲基-1,3,2-二氧硼烷-2-YL)苯酚

Database IDs

• CAS Number: 269410-25-5
• MDL Number: MFCD02093724
• PubChem SID: 24874047; 162040067
• PubChem CID: 2734649

CALCULATED PROPERTIES

• Acid pKa: 9.335593
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.550337
• LogD (pH = 7.4): 4.545405
• Log P: 4.5504
• Molar Refractivity: 67.7764 cm^3
• Polarizability: 28.133265 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-105 °C(lit.)

Safety Information

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

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C14H21BO3

DETAILS

Sigma Aldrich - 518794

Packaging
1, 5 g in glass bottle