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Molecule
1-Acetyl-5-Bromo-4-Chloro-1H-Indol-3-Yl Acetate
CAS: 3030-06-6 · C12H9BrClNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3030-06-6
- Molecular Formula
- C12H9BrClNO3
- Molecular Mass
- 330.57 g/mol
Identifiers
CAS Registry Number
3030-06-6
SMILES
CC(=O)Oc1cn(C(C)=O)c2ccc(Br)c(Cl)c12
InChI Key
DSHQTSIXXYZXGR-UHFFFAOYSA-N
InChI
InChI=1S/C12H9BrClNO3/c1-6(16)15-5-10(18-7(2)17)11-9(15)4-3-8(13)12(11)14/h3-5H,1-2H3
Names and Synonyms
- 1-Acetyl-5-Bromo-4-Chloro-1H-Indol-3-Yl Acetate Synonym
- Ethanone, 1-[3-(acetyloxy)-5-bromo-4-chloro-1H-indol-1-yl]- Synonym
- Indol-3-ol, 1-acetyl-5-bromo-4-chloro-, acetate (ester) Synonym
- 1H-Indol-3-ol, 1-acetyl-5-bromo-4-chloro-, acetate (ester) Synonym
- Indol-3-ol, 1-acetyl-5-bromo-4-chloro-, acetate Synonym
- Indoxyl, 1-acetyl-5-bromo-4-chloro-, acetate Synonym
- 1-[3-(Acetyloxy)-5-bromo-4-chloro-1H-indol-1-yl]ethanone Synonym
- 1-Acetyl-5-bromo-4-chloro-1H-indol-3-yl acetate Synonym
- (1-Acetyl-5-bromo-4-chloroindol-3-yl) acetate Synonym
- 3-Acetoxy-1-acetyl-5-bromo-4-chloroindole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 330.57 g/mol | CAS Common Chemistry |
| 330.5650000000001 g/mol | RDKit | |
| 330.565 g/mol | RDKit | |
| 331.57 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC1=CN(C(=O)C)C=2C=CC(Br)=C(Cl)C12)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H9BrClNO3/c1-6(16)15-5-10(18-7(2)17)11-9(15)4-3-8(13)12(11)14/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DSHQTSIXXYZXGR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 161-162 °C | CAS Common Chemistry |
| Name | 1-Acetyl-5-bromo-4-chloro-1H-indol-3-yl acetate | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 48.3 Ų | RDKit |
| LogP | 3.6426000000000016 | RDKit |
| 3.6426 | RDKit | |
| Molar Refractivity | 72.25750000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| Exact Mass | 328.945432928 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 330.57 g/mol. Edit any field — others recompute live.
