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Molecule
Benzyl 4-Nitrophenyl Carbonate
CAS: 13795-24-9 · C14H11NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13795-24-9
- Molecular Formula
- C14H11NO5
- Molecular Mass
- 273.24 g/mol
Identifiers
CAS Registry Number
13795-24-9
SMILES
O=C(OCc1ccccc1)Oc1ccc([N+](=O)[O-])cc1
InChI Key
QIXRWIVDBZJDGD-UHFFFAOYSA-N
InChI
InChI=1S/C14H11NO5/c16-14(19-10-11-4-2-1-3-5-11)20-13-8-6-12(7-9-13)15(17)18/h1-9H,10H2
Names and Synonyms
- Benzyl 4-Nitrophenyl Carbonate Synonym
- Carbonic acid, 4-nitrophenyl phenylmethyl ester Synonym
- Carbonic acid, benzyl p-nitrophenyl ester Synonym
- Benzyl p-nitrophenyl carbonate Synonym
- 4-Nitrophenyl benzyl carbonate Synonym
- p-Nitrophenyl benzyl carbonate Synonym
- Benzyl 4-nitrophenyl carbonate Synonym
- NSC 171047 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 273.24 g/mol | CAS Common Chemistry |
| 273.24399999999997 g/mol | RDKit | |
| 273.244 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1=CC=C(C=C1)N(=O)=O)OCC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H11NO5/c16-14(19-10-11-4-2-1-3-5-11)20-13-8-6-12(7-9-13)15(17)18/h1-9H,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QIXRWIVDBZJDGD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 78-79 °C | CAS Common Chemistry |
| Name | Benzyl 4-nitrophenyl carbonate | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 78.67 Ų | RDKit |
| 73.83 Ų | chempirical lib | |
| LogP | 3.3104000000000022 | RDKit |
| 3.3104 | RDKit | |
| Molar Refractivity | 70.35140000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 273.06372245200004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
External Resources
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MW = 273.24 g/mol. Edit any field — others recompute live.
