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Methyl 4-(Bromomethyl)-3-Methoxybenzoate
CAS: 70264-94-7 | C10H11BrO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
70264-94-7
Molecular Formula:
C10H11BrO3
Molecular Mass:
259.10 g/mol
Names and Synonyms:
Methyl 4-(Bromomethyl)-3-Methoxybenzoate
Benzoic acid, 4-(bromomethyl)-3-methoxy-, methyl ester
Methyl 4-(bromomethyl)-3-methoxybenzoate
4-(Bromomethyl)-3-methoxybenzoic acid methyl ester
3-Methoxy-4-(bromomethyl)benzoic acid methyl ester
Methyl 4-(bromomethyl)-3-(methyloxy)benzoate
Methyl 4-(2-bromoethyl)-3-methoxybenzoate
Identifiers:
SMILES:
COC(=O)c1ccc(CBr)c(OC)c1
InChI:
InChI=1S/C10H11BrO3/c1-13-9-5-7(10(12)14-2)3-4-8(9)6-11/h3-5H,6H2,1-2H3
Key Properties
Melting Point
87-89 °C @ Solvent: Hexane, Diethyl ether
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 259.10 g/mol | CAS Common Chemistry |
| 259.09899999999993 g/mol | RDKit | |
| 257.98915631200003 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC=C(C(OC)=C1)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C10H11BrO3/c1-13-9-5-7(10(12)14-2)3-4-8(9)6-11/h3-5H,6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UXSNXOMMJXTFEG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 87-89 °C @ Solvent: Hexane, Diethyl ether | CAS Common Chemistry |
| Name | Methyl 4-(bromomethyl)-3-methoxybenzoate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 2.3767000000000005 | RDKit |
| Molar Refractivity | 56.96450000000003 | RDKit |
