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Molecule
Methyl (4-Bromophenyl)Acetate
CAS: 41841-16-1 · C9H9BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 41841-16-1
- Molecular Formula
- C9H9BrO2
- Molecular Mass
- 229.07 g/mol
Identifiers
CAS Registry Number
41841-16-1
SMILES
COC(=O)Cc1ccc(Br)cc1
InChI Key
QHJOWSXZDCTNQX-UHFFFAOYSA-N
InChI
InChI=1S/C9H9BrO2/c1-12-9(11)6-7-2-4-8(10)5-3-7/h2-5H,6H2,1H3
Names and Synonyms
- Methyl (4-Bromophenyl)Acetate Common Name
- Benzeneacetic acid, 4-bromo-, methyl ester Synonym
- Acetic acid, (p-bromophenyl)-, methyl ester Synonym
- Methyl (4-bromophenyl)acetate Synonym
- 4-Bromophenylacetic acid methyl ester Synonym
- NSC 245163 Synonym
- Methyl 2-(4-bromophenyl)acetate Synonym
- 2-(4-Bromophenyl)acetic acid methyl ester Synonym
- Methyl 4-bromobenzeneacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.07 g/mol | CAS Common Chemistry |
| 229.07299999999998 g/mol | RDKit | |
| 229.073 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)CC1=CC=C(Br)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9BrO2/c1-12-9(11)6-7-2-4-8(10)5-3-7/h2-5H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QHJOWSXZDCTNQX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 113-114 °C | CAS Common Chemistry |
| Name | Methyl (4-bromophenyl)acetate | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.1646 | RDKit |
| 2.32 | chempirical lib | |
| Molar Refractivity | 49.86200000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 227.978591628 g/mol | RDKit |
| Boiling Point | 138-140 °C @ 13 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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 = 229.07 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9BrO2.
