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Methyl 3-[4-(Bromomethyl)Phenyl]-2-Propenoate
CAS: 946-99-6 | C11H11BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
946-99-6
Molecular Formula:
C11H11BrO2
Molecular Mass:
255.11 g/mol
Names and Synonyms:
Methyl 3-[4-(Bromomethyl)Phenyl]-2-Propenoate
2-Propenoic acid, 3-[4-(bromomethyl)phenyl]-, methyl ester
Cinnamic acid, p-(bromomethyl)-, methyl ester
Methyl 3-[4-(bromomethyl)phenyl]-2-propenoate
Methyl 4-bromomethylcinnamate
3-(4-Bromomethylphenyl)acrylic acid methyl ester
Identifiers:
SMILES:
COC(=O)C=Cc1ccc(CBr)cc1
InChI:
InChI=1S/C11H11BrO2/c1-14-11(13)7-6-9-2-4-10(8-12)5-3-9/h2-7H,8H2,1H3
Key Properties
Melting Point
62-63 °C
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 | 255.11 g/mol | CAS Common Chemistry |
| 255.11099999999996 g/mol | RDKit | |
| 253.994241692 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C=CC1=CC=C(C=C1)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C11H11BrO2/c1-14-11(13)7-6-9-2-4-10(8-12)5-3-9/h2-7H,8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZSRCGGBALFGALF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 62-63 °C | CAS Common Chemistry |
| Name | Methyl 3-[4-(bromomethyl)phenyl]-2-propenoate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.7677000000000014 | RDKit |
| Molar Refractivity | 60.123000000000026 | RDKit |
