Back to Search
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
Names and Synonyms:
4-(Bromomethyl)Phenylacetic Acid
Benzeneacetic acid, 4-(bromomethyl)-
Acetic acid, (α-bromo-p-tolyl)-
4-(Bromomethyl)benzeneacetic acid
4-(Bromomethyl)phenylacetic acid
p-(Bromomethyl)phenylacetic acid
2-[4-(Bromomethyl)phenyl]acetic acid
Identifiers:
SMILES:
O=C(O)Cc1ccc(CBr)cc1
InChI:
InChI=1S/C9H9BrO2/c10-6-8-3-1-7(2-4-8)5-9(11)12/h1-4H,5-6H2,(H,11,12)
Key Properties
Melting Point
180 °C @ Solvent: Ethyl acetate
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.07 g/mol | CAS Common Chemistry |
| 229.07299999999998 g/mol | RDKit | |
| 227.978591628 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 |
| Molar Refractivity | 50.41280000000002 | RDKit |
