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Phenyl Chloroformate
CAS: 1885-14-9 | C7H5ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1885-14-9
Molecular Formula:
C7H5ClO2
Molecular Mass:
156.57 g/mol
Names and Synonyms:
Phenyl Chloroformate
Carbonochloridic acid, phenyl ester
Formic acid, chloro-, phenyl ester
Phenyl chloroformate
Chloroformic acid phenyl ester
Phenyl chlorocarbonate
Phenyl carbonochloridate
Phenyloxycarbonyl chloride
Phenylchloroformic acid
NSC 210946
Chlorocarbonic acid phenyl ester
Identifiers:
SMILES:
O=C(Cl)Oc1ccccc1
InChI:
InChI=1S/C7H5ClO2/c8-7(9)10-6-4-2-1-3-5-6/h1-5H
Key Properties
Boiling Point
185 °C
CAS Common Chemistry
Melting Point
38.0-38.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.57 g/mol | CAS Common Chemistry |
| 156.568 g/mol | RDKit | |
| 155.99780708 g/mol | RDKit | |
| 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 | RDKit |
