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5-Bromo-1H-Indole-3-Ethanol
CAS: 32774-29-1 | C10H10BrNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
32774-29-1
Molecular Formula:
C10H10BrNO
Molecular Mass:
240.10 g/mol
Names and Synonyms:
5-Bromo-1H-Indole-3-Ethanol
1H-Indole-3-ethanol, 5-bromo-
Indole-3-ethanol, 5-bromo-
5-Bromo-1H-indole-3-ethanol
5-Bromo-3-(2-hydroxyethyl)indole
2-(5-Bromo-1H-indol-3-yl)ethanol
5-Bromotryptophol
2-(5-Bromo-1H-indol-3-yl)ethan-1-ol
Identifiers:
SMILES:
OCCc1c[nH]c2ccc(Br)cc12
InChI:
InChI=1S/C10H10BrNO/c11-8-1-2-10-9(5-8)7(3-4-13)6-12-10/h1-2,5-6,12-13H,3-4H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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 | 240.10 g/mol | CAS Common Chemistry |
| 240.09999999999997 g/mol | RDKit | |
| 238.99457604 g/mol | RDKit | |
| Canonical SMILES | BrC=1C=CC=2NC=C(C2C1)CCO | CAS Common Chemistry |
| InChI | InChI=1S/C10H10BrNO/c11-8-1-2-10-9(5-8)7(3-4-13)6-12-10/h1-2,5-6,12-13H,3-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZENXDUDCTZLSRP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Bromo-1H-indole-3-ethanol | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 36.019999999999996 Ų | RDKit |
| LogP | 2.4652000000000003 | RDKit |
| Molar Refractivity | 56.78850000000002 | RDKit |
