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Molecule
Carbonochloridic Acid, 4-Bromophenyl Ester
CAS: 7693-44-9 · C7H4BrClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7693-44-9
- Molecular Formula
- C7H4BrClO2
- Molecular Mass
- 235.46 g/mol
Identifiers
CAS Registry Number
7693-44-9
SMILES
O=C(Cl)Oc1ccc(Br)cc1
InChI Key
IKMNJYGTSSQNSE-UHFFFAOYSA-N
InChI
InChI=1S/C7H4BrClO2/c8-5-1-3-6(4-2-5)11-7(9)10/h1-4H
Names and Synonyms
- Carbonochloridic Acid, 4-Bromophenyl Ester Synonym
- Carbonochloridic acid, 4-bromophenyl ester Synonym
- Formic acid, chloro-, p-bromophenyl ester Synonym
- Phenol, p-bromo-, chloroformate Synonym
- p-Bromophenyl chloroformate Synonym
- 4-Bromophenyl chloroformate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 235.46 g/mol | CAS Common Chemistry |
| 235.464 g/mol | RDKit | |
| 235.461 g/mol | chempirical lib | |
| 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 |
| 3.1867 | RDKit | |
| Molar Refractivity | 46.01900000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 233.908319148 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
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 = 235.46 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4BrClO2.
