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

• ChemBase ID: 75154
• Molecular Formular: C13H19BO4
• Molecular Mass: 250.09856
• Monoisotopic Mass: 250.13763949
• SMILES: B1(c2ccc(c(c2)OC)O)OC(C(O1)(C)C)(C)C
• Canonical SMILES: COc1cc(ccc1O)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H19BO4/c1-12(2)13(3,4)18-14(17-12)9-6-7-10(15)11(8-9)16-5/h6-8,15H,1-5H3
• InChIKey: WFSJROCEOJANPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
• IUPAC Traditional name: 2-methoxy-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
• Synonyms: 2-Methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol; 4-Hydroxy-3-methoxybenzeneboronic acid, pinacol ester; 4-Hydroxy-3-methoxyphenylboronic acid, pinacol cyclic ester; 4-Hydroxy-3-methoxyphenylboronic acid pinacol ester; 2-METHOXY-4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PHENOL; 2-甲氧基-4-(4,4,5,5-四甲基-1,3,2-二氧杂戊硼烷-2-基)苯酚; 4-羟基-3-甲氧基苯硼酸频哪醇环酯; 4-羟基-3-甲氧基苯硼酸频哪醇酯

Database IDs

• CAS Number: 269410-22-2
• MDL Number: MFCD02093723
• PubChem SID: 162040072; 24874046
• PubChem CID: 2734650

CALCULATED PROPERTIES

• Acid pKa: 9.108757
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3631933
• LogD (pH = 7.4): 3.3549118
• Log P: 3.3633
• Molar Refractivity: 64.1572 cm^3
• Polarizability: 27.123142 Å^3
• Polar Surface Area: 47.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-109 °C(lit.); 105-109°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C13H19BO4

DETAILS

Sigma Aldrich - 518786

Packaging
1, 5 g in glass bottle