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

• ChemBase ID: 64128
• Molecular Formular: C13H17BO4
• Molecular Mass: 248.08268
• Monoisotopic Mass: 248.12198942
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H17BO4/c1-12(2)13(3,4)18-14(17-12)10-7-5-6-9(8-10)11(15)16/h5-8H,1-4H3,(H,15,16)
• InChIKey: OPWAPCOSDAFWFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 269409-73-6
• MDL Number: MFCD03411930
• PubChem SID: 162029867; 24880753
• PubChem CID: 2734653

CALCULATED PROPERTIES

• Acid pKa: 3.9639559
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8708959
• LogD (pH = 7.4): 0.17569421
• Log P: 3.4163
• Molar Refractivity: 62.9693 cm^3
• Polarizability: 26.328117 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206-210 °C(lit.); 206-210°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon/Keep Cold
• German water hazard class: 3
• TSCA Listed: false
• 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 - 574694

Packaging
1, 5 g in glass bottle