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4-Fluorophenyl Chloroformate
CAS: 38377-38-7 | C7H4ClFO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
38377-38-7
Molecular Formula:
C7H4ClFO2
Molecular Mass:
174.56 g/mol
Names and Synonyms:
4-Fluorophenyl Chloroformate
Carbonochloridic acid, 4-fluorophenyl ester
p-Fluorophenyl chloroformate
4-Fluorophenyl chloroformate
4-Fluorophenyl carbonochloridate
Identifiers:
SMILES:
O=C(Cl)Oc1ccc(F)cc1
InChI:
InChI=1S/C7H4ClFO2/c8-7(10)11-6-3-1-5(9)2-4-6/h1-4H
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 | 174.56 g/mol | CAS Common Chemistry |
| 174.558 g/mol | RDKit | |
| 173.988385268 g/mol | RDKit | |
| Canonical SMILES | O=C(Cl)OC1=CC=C(F)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4ClFO2/c8-7(10)11-6-3-1-5(9)2-4-6/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=MSBGPEACXKBQSX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Fluorophenyl chloroformate | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 2.5633 | RDKit |
| Molar Refractivity | 38.277000000000015 | RDKit |
