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5-Chlorotryptamine
CAS: 3764-94-1 | C10H11ClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3764-94-1
Molecular Formula:
C10H11ClN2
Molecular Mass:
194.67 g/mol
Names and Synonyms:
5-Chlorotryptamine
1H-Indole-3-ethanamine, 5-chloro-
Indole, 3-(2-aminoethyl)-5-chloro-
5-Chloro-1H-indole-3-ethanamine
5-Chlorotryptamine
2-(5-Chloro-1H-indol-3-yl)ethylamine
2-(5-Chloro-1H-indol-3-yl)ethanamine
5-Chloro-3-indoleethanamine
2-(5-Chloro-1H-indol-3-yl)ethan-1-amine
Identifiers:
SMILES:
NCCc1c[nH]c2ccc(Cl)cc12
InChI:
InChI=1S/C10H11ClN2/c11-8-1-2-10-9(5-8)7(3-4-12)6-13-10/h1-2,5-6,13H,3-4,12H2
Key Properties
Melting Point
120 °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
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 | 194.67 g/mol | CAS Common Chemistry |
| 194.66499999999996 g/mol | RDKit | |
| 194.061076032 g/mol | RDKit | |
| Canonical SMILES | ClC=1C=CC=2NC=C(C2C1)CCN | CAS Common Chemistry |
| InChI | InChI=1S/C10H11ClN2/c11-8-1-2-10-9(5-8)7(3-4-12)6-13-10/h1-2,5-6,13H,3-4,12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FVQKQPVVCKOWLM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 120 °C | CAS Common Chemistry |
| Name | 5-Chlorotryptamine | 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 | 41.81 Ų | RDKit |
| LogP | 2.3225000000000007 | RDKit |
| Molar Refractivity | 56.06710000000001 | RDKit |
