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1H-Indol-3-Ol, 5-Bromo-, 3-Acetate
CAS: 17357-14-1 | C10H8BrNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17357-14-1
Molecular Formula:
C10H8BrNO2
Molecular Mass:
254.08 g/mol
Names and Synonyms:
1H-Indol-3-Ol, 5-Bromo-, 3-Acetate
1H-Indol-3-ol, 5-bromo-, 3-acetate
Indol-3-ol, 5-bromo-, acetate (ester)
1H-Indol-3-ol, 5-bromo-, acetate (ester)
Indol-3-ol, 5-bromo-, acetate
Indoxyl, 5-bromo-, acetate
5-Bromindoxyl acetate
5-Bromoindoxyl acetate
3-Acetoxy-5-bromoindole
Identifiers:
SMILES:
CC(=O)Oc1c[nH]c2ccc(Br)cc12
InChI:
InChI=1S/C10H8BrNO2/c1-6(13)14-10-5-12-9-3-2-7(11)4-8(9)10/h2-5,12H,1H3
Key Properties
Melting Point
118-119 °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
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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 | 254.08 g/mol | CAS Common Chemistry |
| 254.083 g/mol | RDKit | |
| 252.973840596 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1=CNC=2C=CC(Br)=CC12)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H8BrNO2/c1-6(13)14-10-5-12-9-3-2-7(11)4-8(9)10/h2-5,12H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KFTGECHXNQBTNZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 118-119 °C | CAS Common Chemistry |
| Name | 1H-Indol-3-ol, 5-bromo-, 3-acetate | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 2.8557000000000006 | RDKit |
| Molar Refractivity | 57.307700000000025 | RDKit |
