Back to Search
Carbonochloridic Acid, 4-Bromophenyl Ester
CAS: 7693-44-9 | C7H4BrClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7693-44-9
Molecular Formula:
C7H4BrClO2
Molecular Mass:
235.46 g/mol
Names and Synonyms:
Carbonochloridic Acid, 4-Bromophenyl Ester
Carbonochloridic acid, 4-bromophenyl ester
Formic acid, chloro-, p-bromophenyl ester
Phenol, p-bromo-, chloroformate
p-Bromophenyl chloroformate
4-Bromophenyl chloroformate
Identifiers:
SMILES:
O=C(Cl)Oc1ccc(Br)cc1
InChI:
InChI=1S/C7H4BrClO2/c8-5-1-3-6(4-2-5)11-7(9)10/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 | 235.46 g/mol | CAS Common Chemistry |
| 235.464 g/mol | RDKit | |
| 233.908319148 g/mol | RDKit | |
| Canonical SMILES | O=C(Cl)OC1=CC=C(Br)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4BrClO2/c8-5-1-3-6(4-2-5)11-7(9)10/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=IKMNJYGTSSQNSE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Carbonochloridic acid, 4-bromophenyl ester | 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 | 3.186700000000001 | RDKit |
| Molar Refractivity | 46.01900000000001 | RDKit |
