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Molecule
3-Chloro-2-Methylaniline
CAS: 87-60-5 · C7H8ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 87-60-5
- Molecular Formula
- C7H8ClN
- Molecular Mass
- 141.60 g/mol
Identifiers
CAS Registry Number
87-60-5
SMILES
Cc1c(N)cccc1Cl
InChI Key
ZUVPLKVDZNDZCM-UHFFFAOYSA-N
InChI
InChI=1S/C7H8ClN/c1-5-6(8)3-2-4-7(5)9/h2-4H,9H2,1H3
Names and Synonyms
- 3-Chloro-2-Methylaniline Systematic Name
- Benzenamine, 3-chloro-2-methyl- Synonym
- o-Toluidine, 3-chloro- Synonym
- 3-Chloro-2-methylbenzenamine Synonym
- Fast Scarlet TR Base Synonym
- 3-Chloro-2-methylaniline Synonym
- 3-Chloro-o-toluidine Synonym
- 2-Amino-6-chlorotoluene Synonym
- 2-Methyl-3-chloroaniline Synonym
- 6-Chloro-2-aminotoluene Synonym
- 3-Chloro-2-methylphenylamine Synonym
- o-Methyl-m-chloroaniline Synonym
- 3-Chloro-2-toluidine Synonym
- Scarlet TR base Synonym
- 6-Chloro-2-amino-1-methylbenzene Synonym
- NSC 6184 Synonym
- 1-Amino-2-methyl-3-chlorobenzene Synonym
- 3-Amino-1-chloro-2-methylbenzene Synonym
- 1-Chloro-2-methyl-3-aminobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 141.60 g/mol | CAS Common Chemistry |
| 141.60099999999997 g/mol | RDKit | |
| 141.601 g/mol | RDKit | |
| 141.598 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC=CC(N)=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8ClN/c1-5-6(8)3-2-4-7(5)9/h2-4H,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZUVPLKVDZNDZCM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 1 °C | CAS Common Chemistry |
| Name | 3-Chloro-2-methylaniline | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 2.23062 | RDKit |
| 2.2306 | RDKit | |
| Molar Refractivity | 40.60140000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 141.034526936 g/mol | RDKit |
| Boiling Point | 245 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
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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.
External Resources
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MW = 141.60 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8ClN.
