Back to Search
Molecule
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
Identifiers
CAS Registry Number
946-99-6
SMILES
COC(=O)C=Cc1ccc(CBr)cc1
InChI Key
ZSRCGGBALFGALF-UHFFFAOYSA-N
InChI
InChI=1S/C11H11BrO2/c1-14-11(13)7-6-9-2-4-10(8-12)5-3-9/h2-7H,8H2,1H3
Names and Synonyms
- Methyl 3-[4-(Bromomethyl)Phenyl]-2-Propenoate Common Name
- 2-Propenoic acid, 3-[4-(bromomethyl)phenyl]-, methyl ester Synonym
- Cinnamic acid, p-(bromomethyl)-, methyl ester Synonym
- Methyl 3-[4-(bromomethyl)phenyl]-2-propenoate Synonym
- Methyl 4-bromomethylcinnamate Synonym
- 3-(4-Bromomethylphenyl)acrylic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 255.11 g/mol | CAS Common Chemistry |
| 255.11099999999996 g/mol | RDKit | |
| 255.111 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 |
| 2.7677 | RDKit | |
| 2.74 | chempirical lib | |
| Molar Refractivity | 60.123000000000026 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 253.994241692 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 255.11 g/mol. Edit any field — others recompute live.
