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Molecule
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
Identifiers
CAS Registry Number
38377-38-7
SMILES
O=C(Cl)Oc1ccc(F)cc1
InChI Key
MSBGPEACXKBQSX-UHFFFAOYSA-N
InChI
InChI=1S/C7H4ClFO2/c8-7(10)11-6-3-1-5(9)2-4-6/h1-4H
Names and Synonyms
- 4-Fluorophenyl Chloroformate Synonym
- Carbonochloridic acid, 4-fluorophenyl ester Synonym
- p-Fluorophenyl chloroformate Synonym
- 4-Fluorophenyl chloroformate Synonym
- 4-Fluorophenyl carbonochloridate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.56 g/mol | CAS Common Chemistry |
| 174.558 g/mol | RDKit | |
| 174.555 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 173.988385268 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 = 174.56 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4ClFO2.
