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Molecule
Methyl 4-Bromo-1H-Pyrrole-2-Carboxylate
CAS: 934-05-4 · C6H6BrNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 934-05-4
- Molecular Formula
- C6H6BrNO2
- Molecular Mass
- 204.02 g/mol
Identifiers
CAS Registry Number
934-05-4
SMILES
COC(=O)c1cc(Br)c[nH]1
InChI Key
ZXFCRVGOHJHZNF-UHFFFAOYSA-N
InChI
InChI=1S/C6H6BrNO2/c1-10-6(9)5-2-4(7)3-8-5/h2-3,8H,1H3
Names and Synonyms
- Methyl 4-Bromo-1H-Pyrrole-2-Carboxylate Synonym
- 1H-Pyrrole-2-carboxylic acid, 4-bromo-, methyl ester Synonym
- Pyrrole-2-carboxylic acid, 4-bromo-, methyl ester Synonym
- Methyl 4-bromo-1H-pyrrole-2-carboxylate Synonym
- Methyl 4-bromopyrrole-2-carboxylate Synonym
- 4-Bromo-1H-pyrrole-2-carboxylic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.02 g/mol | CAS Common Chemistry |
| 204.023 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 |
| 38.33 Ų | chempirical lib | |
| LogP | 1.5637999999999999 | RDKit |
| 1.5638 | RDKit | |
| Molar Refractivity | 39.83220000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 202.958190532 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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20
0 ppm
| 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 = 204.02 g/mol. Edit any field — others recompute live.
