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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
Names and Synonyms:
5-Bromo-4-Chloro-3-Indolyl Acetate
1H-Indol-3-ol, 5-bromo-4-chloro-, 3-acetate
Indol-3-ol, 5-bromo-4-chloro-, acetate (ester)
1H-Indol-3-ol, 5-bromo-4-chloro-, acetate (ester)
Indol-3-ol, 5-bromo-4-chloro-, acetate
Indoxyl, 5-bromo-4-chloro-, acetate
5-Bromo-4-chloroindoxyl acetate
5-Bromo-4-chloro-3-indolyl acetate
5-Bromo-4-chloro-3-indoxyl acetate
Identifiers:
SMILES:
CC(=O)Oc1c[nH]c2ccc(Br)c(Cl)c12
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
Key Properties
Melting Point
106-107 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 288.53 g/mol | CAS Common Chemistry |
| 288.528 g/mol | RDKit | |
| 286.93486824400003 g/mol | RDKit | |
| 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 |
| LogP | 3.509100000000001 | RDKit |
| Molar Refractivity | 62.317700000000016 | RDKit |
