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Molecule
Phenyl Chloroformate
CAS: 1885-14-9 · C7H5ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1885-14-9
- Molecular Formula
- C7H5ClO2
- Molecular Mass
- 156.57 g/mol
Identifiers
CAS Registry Number
1885-14-9
SMILES
O=C(Cl)Oc1ccccc1
InChI Key
AHWALFGBDFAJAI-UHFFFAOYSA-N
InChI
InChI=1S/C7H5ClO2/c8-7(9)10-6-4-2-1-3-5-6/h1-5H
Names and Synonyms
- Phenyl Chloroformate Common Name
- Carbonochloridic acid, phenyl ester Synonym
- Formic acid, chloro-, phenyl ester Synonym
- Phenyl chloroformate Synonym
- Chloroformic acid phenyl ester Synonym
- Phenyl chlorocarbonate Synonym
- Phenyl carbonochloridate Synonym
- Phenyloxycarbonyl chloride Synonym
- Phenylchloroformic acid Synonym
- NSC 210946 Synonym
- Chlorocarbonic acid phenyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.57 g/mol | CAS Common Chemistry |
| 156.568 g/mol | RDKit | |
| 156.565 g/mol | chempirical lib | |
| Boiling Point | 185 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)OC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5ClO2/c8-7(9)10-6-4-2-1-3-5-6/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=AHWALFGBDFAJAI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 38.0-38.5 °C | CAS Common Chemistry |
| Name | Phenyl chloroformate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.4242 | RDKit |
| Molar Refractivity | 38.31900000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 155.99780708 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 156.57 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5ClO2.
