4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid

• ChemBase ID: 12392
• Molecular Formular: C13H17BO4
• Molecular Mass: 248.08268
• Monoisotopic Mass: 248.12198942
• SMILES: c1c(ccc(c1)B1OC(C(O1)(C)C)(C)C)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H17BO4/c1-12(2)13(3,4)18-14(17-12)10-7-5-9(6-8-10)11(15)16/h5-8H,1-4H3,(H,15,16)
• InChIKey: IYDKBQIEOBXLTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
• IUPAC Traditional name: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
• Synonyms: 4-Carboxyphenylboronic acid pinacol ester; 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid; 4-Carboxybenzeneboronic acid, pinacol ester; 4-Carboxylphenylboronic acid pinacol ester; 4-Carboxylphenylboronic acid pinacol ester; 4-Carboxybenzeneboronic acid pinacol ester; 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid; 4-(4,4,5,5-四甲基-1,3,2-二氧杂硼烷-2-基)苯甲酸; 4-羧基苯硼酸频哪醇酯; 4-羧基苯硼酸频哪酯

Database IDs

• CAS Number: 180516-87-4
• MDL Number: MFCD01863710
• PubChem SID: 24873696; 160975699
• PubChem CID: 2734621

CALCULATED PROPERTIES

• Acid pKa: 3.5736194
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4923793
• LogD (pH = 7.4): -0.030371195
• Log P: 3.4163
• Molar Refractivity: 62.9693 cm^3
• Polarizability: 26.329058 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227-231°C; 228-231 °C(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C13H17BO4

DETAILS

Sigma Aldrich - 513490

Packaging
5 g in glass bottle