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Α-Oxo-1H-Indole-3-Acetyl Chloride
CAS: 22980-09-2 | C10H6ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22980-09-2
Molecular Formula:
C10H6ClNO2
Molecular Mass:
207.62 g/mol
Names and Synonyms:
Α-Oxo-1H-Indole-3-Acetyl Chloride
1H-Indole-3-acetyl chloride, α-oxo-
Indole-3-glyoxyloyl chloride
α-Oxo-1H-indole-3-acetyl chloride
3-Indoleglyoxylyl chloride
2-(3-Indolyl)-2-oxoacetyl chloride
NSC 128332
(1H-Indol-3-yl)oxoacetyl chloride
2-(1H-Indol-3-yl)-2-oxoacetyl chloride
3-Indolylglyoxylyl chloride
Identifiers:
SMILES:
O=C(Cl)C(=O)c1c[nH]c2ccccc12
InChI:
InChI=1S/C10H6ClNO2/c11-10(14)9(13)7-5-12-8-4-2-1-3-6(7)8/h1-5,12H
Key Properties
Melting Point
129 °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 | 207.62 g/mol | CAS Common Chemistry |
| 207.616 g/mol | RDKit | |
| 207.008706112 g/mol | RDKit | |
| Canonical SMILES | O=C(Cl)C(=O)C1=CNC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C10H6ClNO2/c11-10(14)9(13)7-5-12-8-4-2-1-3-6(7)8/h1-5,12H | CAS Common Chemistry |
| InChI Key | InChIKey=FPEGGKCNMYDNMW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 129 °C | CAS Common Chemistry |
| Name | α-Oxo-1H-indole-3-acetyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 49.93 Ų | RDKit |
| LogP | 2.1159999999999997 | RDKit |
| Molar Refractivity | 53.48920000000001 | RDKit |
