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Molecule
Methyl 4-(Bromomethyl)-3-Methoxybenzoate
CAS: 70264-94-7 · C10H11BrO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 70264-94-7
- Molecular Formula
- C10H11BrO3
- Molecular Mass
- 259.10 g/mol
Identifiers
CAS Registry Number
70264-94-7
SMILES
COC(=O)c1ccc(CBr)c(OC)c1
InChI Key
UXSNXOMMJXTFEG-UHFFFAOYSA-N
InChI
InChI=1S/C10H11BrO3/c1-13-9-5-7(10(12)14-2)3-4-8(9)6-11/h3-5H,6H2,1-2H3
Names and Synonyms
- Methyl 4-(Bromomethyl)-3-Methoxybenzoate Common Name
- Benzoic acid, 4-(bromomethyl)-3-methoxy-, methyl ester Synonym
- Methyl 4-(bromomethyl)-3-methoxybenzoate Synonym
- 4-(Bromomethyl)-3-methoxybenzoic acid methyl ester Synonym
- 3-Methoxy-4-(bromomethyl)benzoic acid methyl ester Synonym
- Methyl 4-(bromomethyl)-3-(methyloxy)benzoate Synonym
- Methyl 4-(2-bromoethyl)-3-methoxybenzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 259.10 g/mol | CAS Common Chemistry |
| 259.09899999999993 g/mol | RDKit | |
| 259.099 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 |
| 2.3767 | RDKit | |
| 2.42 | chempirical lib | |
| Molar Refractivity | 56.96450000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 257.98915631200003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 259.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H11BrO3.
