[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol

• ChemBase ID: 64420
• Molecular Formular: C13H19BO3
• Molecular Mass: 234.09916
• Monoisotopic Mass: 234.14272487
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc(CO)ccc1
• Canonical SMILES: OCc1cccc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H19BO3/c1-12(2)13(3,4)17-14(16-12)11-7-5-6-10(8-11)9-15/h5-8,15H,9H2,1-4H3
• InChIKey: ZEWWJJQAFTXUIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
• IUPAC Traditional name: [3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
• Synonyms: 3-(Hydroxymethyl)phenylboronic acid pinacol ester; [3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol; 3-(Hydroxymethyl)benzeneboronic acid, pinacol ester 97%; 3-(Hydroxymethyl)phenylboronic acid pinacol ester; 3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl alcohol; 3-(Hydroxymethyl)benzeneboronic acid pinacol ester; (3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)methanol; 3-羟甲基苯基硼酸频哪醇酯; 3-(羟甲基)苯硼酸频哪醇酯

Database IDs

• CAS Number: 443776-76-9
• MDL Number: MFCD09266196
• PubChem SID: 162030159
• PubChem CID: 44118236

CALCULATED PROPERTIES

• Acid pKa: 14.840971
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0651
• LogD (pH = 7.4): 3.0651
• Log P: 3.0651
• Molar Refractivity: 62.529 cm^3
• Polarizability: 26.453642 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42-46 °C
• Flash Point: >110 °C; >230 °F

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 96%; 98%
• Empirical Formula (Hill Notation): C13H19BO3

DETAILS

Sigma Aldrich - 703001

Packaging
1, 5 g in glass bottle