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Molecule
4-Chloroindole-3-Acetic Acid
CAS: 2519-61-1 · C10H8ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2519-61-1
- Molecular Formula
- C10H8ClNO2
- Molecular Mass
- 209.63 g/mol
Identifiers
CAS Registry Number
2519-61-1
SMILES
O=C(O)Cc1c[nH]c2cccc(Cl)c12
InChI Key
WNCFBCKZRJDRKZ-UHFFFAOYSA-N
InChI
InChI=1S/C10H8ClNO2/c11-7-2-1-3-8-10(7)6(5-12-8)4-9(13)14/h1-3,5,12H,4H2,(H,13,14)
Names and Synonyms
- 4-Chloroindole-3-Acetic Acid Systematic Name
- 1H-Indole-3-acetic acid, 4-chloro- Synonym
- Indole-3-acetic acid, 4-chloro- Synonym
- 4-Chloro-1H-indole-3-acetic acid Synonym
- 4-Chloroindole-3-acetic acid Synonym
- 4-Chloroindolyl-3-acetic acid Synonym
- 4-Chloro-IAA Synonym
- 4-Chloroindoleacetic acid Synonym
- NSC 295294 Synonym
- 2-(4-Chloro-1H-indol-3-yl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 209.63 g/mol | CAS Common Chemistry |
| 209.632 g/mol | RDKit | |
| 210.637 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/4-Chloroindole-3-acetic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CC1=CNC=2C=CC=C(Cl)C21 | CAS Common Chemistry |
| InChI | InChI=1S/C10H8ClNO2/c11-7-2-1-3-8-10(7)6(5-12-8)4-9(13)14/h1-3,5,12H,4H2,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=WNCFBCKZRJDRKZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 184-187 °C (decomp) | CAS Common Chemistry |
| Name | 4-Chloroindole-3-acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 53.089999999999996 Ų | RDKit |
| 53.09 Ų | RDKit | |
| 49.3 Ų | chempirical lib | |
| LogP | 2.4484000000000004 | RDKit |
| 2.4484 | RDKit | |
| Molar Refractivity | 54.64850000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 209.024356176 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| 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.
External Resources
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MW = 209.63 g/mol. Edit any field — others recompute live.
