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Molecule
Methyl 3,5-Dibromo-4-Methylbenzoate
CAS: 74896-66-5 · C9H8Br2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 74896-66-5
- Molecular Formula
- C9H8Br2O2
- Molecular Mass
- 307.97 g/mol
Identifiers
CAS Registry Number
74896-66-5
SMILES
COC(=O)c1cc(Br)c(C)c(Br)c1
InChI Key
SRLAXDDPVYZYNI-UHFFFAOYSA-N
InChI
InChI=1S/C9H8Br2O2/c1-5-7(10)3-6(4-8(5)11)9(12)13-2/h3-4H,1-2H3
Names and Synonyms
- Methyl 3,5-Dibromo-4-Methylbenzoate Systematic Name
- Benzoic acid, 3,5-dibromo-4-methyl-, methyl ester Synonym
- p-Toluic acid, 3,5-dibromo-, methyl ester Synonym
- Methyl 3,5-dibromo-4-methylbenzoate Synonym
- 3,5-Dibromo-4-methyl-benzoic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 307.97 g/mol | CAS Common Chemistry |
| 307.96899999999994 g/mol | RDKit | |
| 307.969 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC(Br)=C(C(Br)=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H8Br2O2/c1-5-7(10)3-6(4-8(5)11)9(12)13-2/h3-4H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SRLAXDDPVYZYNI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 3,5-dibromo-4-methylbenzoate | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 3.3066200000000014 | RDKit |
| 3.3066 | RDKit | |
| 3.08 | chempirical lib | |
| Molar Refractivity | 57.918500000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 305.889103696 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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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 = 307.97 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8Br2O2.
