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Molecule
Ethyl 5-Bromo-2-Chlorobenzoate
CAS: 76008-73-6 · C9H8BrClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 76008-73-6
- Molecular Formula
- C9H8BrClO2
- Molecular Mass
- 263.52 g/mol
Identifiers
CAS Registry Number
76008-73-6
SMILES
CCOC(=O)c1cc(Br)ccc1Cl
InChI Key
AMGWDYLEMSMUIO-UHFFFAOYSA-N
InChI
InChI=1S/C9H8BrClO2/c1-2-13-9(12)7-5-6(10)3-4-8(7)11/h3-5H,2H2,1H3
Names and Synonyms
- Ethyl 5-Bromo-2-Chlorobenzoate Common Name
- Benzoic acid, 5-bromo-2-chloro-, ethyl ester Synonym
- Ethyl 5-bromo-2-chlorobenzoate Synonym
- 5-Bromo-2-chlorobenzoic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 263.52 g/mol | CAS Common Chemistry |
| 263.518 g/mol | RDKit | |
| 263.515 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC)C1=CC(Br)=CC=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C9H8BrClO2/c1-2-13-9(12)7-5-6(10)3-4-8(7)11/h3-5H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AMGWDYLEMSMUIO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 5-bromo-2-chlorobenzoate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.2792000000000012 | RDKit |
| 3.2792 | RDKit | |
| Molar Refractivity | 55.10850000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 261.93961927600003 g/mol | RDKit |
| Boiling Point | 128-130 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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100
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 263.52 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8BrClO2.
