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Molecule
5-Bromo-4-Chloro-3-Indolyl Acetate
CAS: 3252-36-6 · C10H7BrClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3252-36-6
- Molecular Formula
- C10H7BrClNO2
- Molecular Mass
- 288.53 g/mol
Identifiers
CAS Registry Number
3252-36-6
SMILES
CC(=O)Oc1c[nH]c2ccc(Br)c(Cl)c12
InChI Key
WPWLFFMSSOAORQ-UHFFFAOYSA-N
InChI
InChI=1S/C10H7BrClNO2/c1-5(14)15-8-4-13-7-3-2-6(11)10(12)9(7)8/h2-4,13H,1H3
Names and Synonyms
- 5-Bromo-4-Chloro-3-Indolyl Acetate Systematic Name
- 1H-Indol-3-ol, 5-bromo-4-chloro-, 3-acetate Synonym
- Indol-3-ol, 5-bromo-4-chloro-, acetate (ester) Synonym
- 1H-Indol-3-ol, 5-bromo-4-chloro-, acetate (ester) Synonym
- Indol-3-ol, 5-bromo-4-chloro-, acetate Synonym
- Indoxyl, 5-bromo-4-chloro-, acetate Synonym
- 5-Bromo-4-chloroindoxyl acetate Synonym
- 5-Bromo-4-chloro-3-indolyl acetate Synonym
- 5-Bromo-4-chloro-3-indoxyl acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 288.53 g/mol | CAS Common Chemistry |
| 288.528 g/mol | RDKit | |
| 289.533 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC1=CNC=2C=CC(Br)=C(Cl)C12)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H7BrClNO2/c1-5(14)15-8-4-13-7-3-2-6(11)10(12)9(7)8/h2-4,13H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WPWLFFMSSOAORQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 106-107 °C | CAS Common Chemistry |
| Name | 5-Bromo-4-chloro-3-indolyl acetate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 42.09 Ų | RDKit |
| 38.3 Ų | chempirical lib | |
| LogP | 3.509100000000001 | RDKit |
| 3.5091 | RDKit | |
| Molar Refractivity | 62.317700000000016 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 286.93486824400003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 288.53 g/mol. Edit any field — others recompute live.
