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Molecule
3-(4-Bromophenyl)Propionic Acid Ethyl Ester
CAS: 40640-98-0 · C11H13BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 40640-98-0
- Molecular Formula
- C11H13BrO2
- Molecular Mass
- 257.13 g/mol
Identifiers
CAS Registry Number
40640-98-0
SMILES
CCOC(=O)CCc1ccc(Br)cc1
InChI Key
STMHGPFYLQOGJD-UHFFFAOYSA-N
InChI
InChI=1S/C11H13BrO2/c1-2-14-11(13)8-5-9-3-6-10(12)7-4-9/h3-4,6-7H,2,5,8H2,1H3
Names and Synonyms
- 3-(4-Bromophenyl)Propionic Acid Ethyl Ester Systematic Name
- Benzenepropanoic acid, 4-bromo-, ethyl ester Synonym
- Ethyl 3-(4-bromophenyl)propionate Synonym
- 3-(4-Bromophenyl)propionic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 257.13 g/mol | CAS Common Chemistry |
| 257.127 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)CCC1=CC=C(Br)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H13BrO2/c1-2-14-11(13)8-5-9-3-6-10(12)7-4-9/h3-4,6-7H,2,5,8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=STMHGPFYLQOGJD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(4-Bromophenyl)propionic acid ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.9448000000000016 | RDKit |
| 2.9448 | RDKit | |
| 3.1 | chempirical lib | |
| Molar Refractivity | 59.09600000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 256.009891756 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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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.
External Resources
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MW = 257.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H13BrO2.
