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Molecule
4-(Bromomethyl)Phenylacetic Acid
CAS: 13737-36-5 · C9H9BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 13737-36-5
- Molecular Formula
- C9H9BrO2
- Molecular Mass
- 229.07 g/mol
Identifiers
CAS Registry Number
13737-36-5
SMILES
O=C(O)Cc1ccc(CBr)cc1
InChI Key
WCOCCXZFEJGHTC-UHFFFAOYSA-N
InChI
InChI=1S/C9H9BrO2/c10-6-8-3-1-7(2-4-8)5-9(11)12/h1-4H,5-6H2,(H,11,12)
Names and Synonyms
- 4-(Bromomethyl)Phenylacetic Acid Synonym
- Benzeneacetic acid, 4-(bromomethyl)- Synonym
- Acetic acid, (α-bromo-p-tolyl)- Synonym
- 4-(Bromomethyl)benzeneacetic acid Synonym
- 4-(Bromomethyl)phenylacetic acid Synonym
- p-(Bromomethyl)phenylacetic acid Synonym
- 2-[4-(Bromomethyl)phenyl]acetic acid 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(O)CC1=CC=C(C=C1)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C9H9BrO2/c10-6-8-3-1-7(2-4-8)5-9(11)12/h1-4H,5-6H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=WCOCCXZFEJGHTC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 180 °C @ Solvent: Ethyl acetate | CAS Common Chemistry |
| Name | 4-(Bromomethyl)phenylacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.2086000000000006 | RDKit |
| 2.2086 | RDKit | |
| 2.32 | chempirical lib | |
| Molar Refractivity | 50.41280000000002 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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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 = 229.07 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9BrO2.
