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Molecule
Benzoic Acid, 4-Bromo-2-(Bromomethyl)-, Methyl Ester
CAS: 78471-43-9 · C9H8Br2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 78471-43-9
- Molecular Formula
- C9H8Br2O2
- Molecular Mass
- 307.97 g/mol
Identifiers
CAS Registry Number
78471-43-9
SMILES
COC(=O)c1ccc(Br)cc1CBr
InChI Key
SGFACFBLUAWICV-UHFFFAOYSA-N
InChI
InChI=1S/C9H8Br2O2/c1-13-9(12)8-3-2-7(11)4-6(8)5-10/h2-4H,5H2,1H3
Names and Synonyms
- Benzoic Acid, 4-Bromo-2-(Bromomethyl)-, Methyl Ester Systematic Name
- Benzoic acid, 4-bromo-2-(bromomethyl)-, methyl ester Synonym
- Methyl 4-bromo-2-(bromomethyl)benzoate Synonym
- 4-Bromo-2-bromomethylbenzoic 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=C(Br)C=C1CBr | CAS Common Chemistry |
| InChI | InChI=1S/C9H8Br2O2/c1-13-9(12)8-3-2-7(11)4-6(8)5-10/h2-4H,5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SGFACFBLUAWICV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzoic acid, 4-bromo-2-(bromomethyl)-, methyl ester | 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 | 3.130600000000001 | RDKit |
| 3.1306 | RDKit | |
| 3.08 | chempirical lib | |
| Molar Refractivity | 58.11250000000002 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
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.
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MW = 307.97 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8Br2O2.
