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Molecule
4-Nitrobenzyl Chloroformate
CAS: 4457-32-3 · C8H6ClNO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4457-32-3
- Molecular Formula
- C8H6ClNO4
- Molecular Mass
- 215.59 g/mol
Identifiers
CAS Registry Number
4457-32-3
SMILES
O=C(Cl)OCc1ccc([N+](=O)[O-])cc1
InChI Key
MHSGOABISYIYKP-UHFFFAOYSA-N
InChI
InChI=1S/C8H6ClNO4/c9-8(11)14-5-6-1-3-7(4-2-6)10(12)13/h1-4H,5H2
Names and Synonyms
- 4-Nitrobenzyl Chloroformate Systematic Name
- Carbonochloridic acid, (4-nitrophenyl)methyl ester Synonym
- Formic acid, chloro-, p-nitrobenzyl ester Synonym
- p-Nitrobenzyl chloroformate Synonym
- p-Nitrocarbobenzoxy chloride Synonym
- p-Nitrobenzyloxycarbonyl chloride Synonym
- 4-Nitrobenzyl chloroformate Synonym
- 4-Nitrobenzyloxycarbonyl chloride Synonym
- (4-Nitrophenyl)methyl chloroformate Synonym
- (4-Nitrophenyl)methyl carbonochloridate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 215.59 g/mol | CAS Common Chemistry |
| 215.592 g/mol | RDKit | |
| 215.589 g/mol | chempirical lib | |
| Canonical SMILES | O=C(Cl)OCC1=CC=C(C=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C8H6ClNO4/c9-8(11)14-5-6-1-3-7(4-2-6)10(12)13/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MHSGOABISYIYKP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 33.5-34 °C | CAS Common Chemistry |
| Name | 4-Nitrobenzyl chloroformate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.44 Ų | RDKit |
| 64.6 Ų | chempirical lib | |
| LogP | 2.4702 | RDKit |
| Molar Refractivity | 49.134400000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 214.998535352 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
External Resources
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MW = 215.59 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6ClNO4.
