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Molecule
Methyl 4-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)Benzoate
CAS: 171364-80-0 · C14H19BO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 171364-80-0
- Molecular Formula
- C14H19BO4
- Molecular Mass
- 262.114 g/mol
Identifiers
CAS Registry Number
171364-80-0
SMILES
COC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChI Key
REIZEQZILPXYKS-UHFFFAOYSA-N
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
Names and Synonyms
- Methyl 4-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)Benzoate Systematic Name
- Benzoic acid, 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-, methyl ester Synonym
- 4-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)benzoic acid methyl ester Synonym
- Methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate Synonym
- 2-(4-Methoxycarbonylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane Synonym
- 4-Methoxycarbonylphenylboronic acid pinacol ester Synonym
- 2-(4-Carbomethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Canonical SMILES | O=C(OC)C1=CC=C(C=C1)B2OC(C)(C)C(O2)(C)C | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=REIZEQZILPXYKS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 79-80.5 °C | CAS Common Chemistry |
| Name | Methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate | CAS Common Chemistry |
| Molecular Mass | 262.114 g/mol | RDKit |
| 262.137639488 g/mol | RDKit | |
| 262.112 g/mol | chempirical lib | |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.760000000000005 Ų | RDKit |
| 44.76 Ų | RDKit | |
| LogP | 1.7724 | RDKit |
| Molar Refractivity | 73.49750000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 262.11 g/mol | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 262.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H19BO4.
