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Molecule
1-Methyl 4-Borono-3-Nitrobenzoate
CAS: 85107-55-7 · C8H8BNO6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 85107-55-7
- Molecular Formula
- C8H8BNO6
- Molecular Mass
- 224.97 g/mol
Identifiers
CAS Registry Number
85107-55-7
SMILES
COC(=O)c1ccc(B(O)O)c([N+](=O)[O-])c1
InChI Key
SFEJGHJCGQNFQC-UHFFFAOYSA-N
InChI
InChI=1S/C8H8BNO6/c1-16-8(11)5-2-3-6(9(12)13)7(4-5)10(14)15/h2-4,12-13H,1H3
Names and Synonyms
- 1-Methyl 4-Borono-3-Nitrobenzoate Systematic Name
- Benzoic acid, 4-borono-3-nitro-, 1-methyl ester Synonym
- Benzoic acid, 4-borono-3-nitro-, methyl ester Synonym
- 1-Methyl 4-borono-3-nitrobenzoate Synonym
- [4-(Methoxycarbonyl)-2-nitrophenyl]boronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 224.97 g/mol | CAS Common Chemistry |
| 224.965 g/mol | RDKit | |
| 225.044467376 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC=C(B(O)O)C(=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C8H8BNO6/c1-16-8(11)5-2-3-6(9(12)13)7(4-5)10(14)15/h2-4,12-13H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SFEJGHJCGQNFQC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Methyl 4-borono-3-nitrobenzoate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 109.9 Ų | RDKit |
| 105.06 Ų | chempirical lib | |
| LogP | -0.9387999999999999 | RDKit |
| -0.9388 | RDKit | |
| Molar Refractivity | 54.26150000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 224.963 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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 = 224.97 g/mol. Edit any field — others recompute live.
