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Methyl 4-Bromo-1H-Pyrrole-2-Carboxylate
CAS: 934-05-4 | C6H6BrNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
934-05-4
Molecular Formula:
C6H6BrNO2
Molecular Mass:
204.02 g/mol
Names and Synonyms:
Methyl 4-Bromo-1H-Pyrrole-2-Carboxylate
1H-Pyrrole-2-carboxylic acid, 4-bromo-, methyl ester
Pyrrole-2-carboxylic acid, 4-bromo-, methyl ester
Methyl 4-bromo-1H-pyrrole-2-carboxylate
Methyl 4-bromopyrrole-2-carboxylate
4-Bromo-1H-pyrrole-2-carboxylic acid methyl ester
Identifiers:
SMILES:
COC(=O)c1cc(Br)c[nH]1
InChI:
InChI=1S/C6H6BrNO2/c1-10-6(9)5-2-4(7)3-8-5/h2-3,8H,1H3
Key Properties
Melting Point
101 °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 | 204.02 g/mol | CAS Common Chemistry |
| 204.023 g/mol | RDKit | |
| 202.958190532 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC(Br)=CN1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H6BrNO2/c1-10-6(9)5-2-4(7)3-8-5/h2-3,8H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZXFCRVGOHJHZNF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 101 °C | CAS Common Chemistry |
| Name | Methyl 4-bromo-1H-pyrrole-2-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 42.09 Ų | RDKit |
| LogP | 1.5637999999999999 | RDKit |
| Molar Refractivity | 39.83220000000001 | RDKit |
