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Molecule
Methyl 2-Bromo-6-Chlorobenzoate
CAS: 685892-23-3 · C8H6BrClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 685892-23-3
- Molecular Formula
- C8H6BrClO2
- Molecular Mass
- 249.49 g/mol
Identifiers
CAS Registry Number
685892-23-3
SMILES
COC(=O)c1c(Cl)cccc1Br
InChI Key
XSNZTSBNXMQBRI-UHFFFAOYSA-N
InChI
InChI=1S/C8H6BrClO2/c1-12-8(11)7-5(9)3-2-4-6(7)10/h2-4H,1H3
Names and Synonyms
- Methyl 2-Bromo-6-Chlorobenzoate Common Name
- Benzoic acid, 2-bromo-6-chloro-, methyl ester Synonym
- Methyl 2-bromo-6-chlorobenzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 249.49 g/mol | CAS Common Chemistry |
| 249.491 g/mol | RDKit | |
| 249.488 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC)C=1C(Cl)=CC=CC1Br | CAS Common Chemistry |
| InChI | InChI=1S/C8H6BrClO2/c1-12-8(11)7-5(9)3-2-4-6(7)10/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XSNZTSBNXMQBRI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 2-bromo-6-chlorobenzoate | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.889100000000001 | RDKit |
| 2.8891 | RDKit | |
| Molar Refractivity | 50.491500000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 247.923969212 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
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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 = 249.49 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6BrClO2.
