methyl 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

• ChemBase ID: 74797
• Molecular Formular: C14H19BO4
• Molecular Mass: 262.10926
• Monoisotopic Mass: 262.13763949
• SMILES: O=C(c1ccc(cc1)B1OC(C(O1)(C)C)(C)C)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H19BO4/c1-13(2)14(3,4)19-15(18-13)11-8-6-10(7-9-11)12(16)17-5/h6-9H,1-5H3
• InChIKey: REIZEQZILPXYKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• IUPAC Traditional name: methyl 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• Synonyms: Methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate; 4-(Methoxycarbonyl)benzeneboronic acid, pinacol ester; Methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate; 4-Carbomethoxyphenylboronic acid pinacol ester; 4-Methoxycarbonylphenylboronic acid pinacol ester; 4-(4,4,5,5-四甲基-1,3,2-二氧杂硼烷-2-基)苯甲酸甲酯; 4-甲氧基羰基苯硼酸频哪醇酯; 4-甲氧羰基苯硼酸频哪醇酯

Database IDs

• CAS Number: 17136-80-0; 171364-80-0
• MDL Number: MFCD02179438
• PubChem SID: 24881534; 162039715
• PubChem CID: 2773500

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 4.048
• LogD (pH = 7.4): 4.048
• Log P: 4.048
• Molar Refractivity: 67.7384 cm^3
• Polarizability: 28.41898 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3

PROPERTIES

Physical Property

• Melting Point: 77-81 °C(lit.); 77-81°C

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): C14H19BO4

DETAILS

Sigma Aldrich - 594768

Packaging
1, 5 g in glass bottle