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Molecule
4-Chloro-O-Toluidine
CAS: 95-69-2 · C7H8ClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 95-69-2
- Molecular Formula
- C7H8ClN
- Molecular Mass
- 141.60 g/mol
Identifiers
CAS Registry Number
95-69-2
SMILES
Cc1cc(Cl)ccc1N
InChI Key
CXNVOWPRHWWCQR-UHFFFAOYSA-N
InChI
InChI=1S/C7H8ClN/c1-5-4-6(8)2-3-7(5)9/h2-4H,9H2,1H3
Names and Synonyms
- 4-Chloro-O-Toluidine Synonym
- Benzenamine, 4-chloro-2-methyl- Synonym
- o-Toluidine, 4-chloro- Synonym
- 4-Chloro-2-methylbenzenamine Synonym
- Daito Red Base TR Synonym
- Fast Red Base TR Synonym
- Fast Red 5CT Base Synonym
- Fast Red TR Base Synonym
- Fast Red TRO Base Synonym
- Kako Red TR Base Synonym
- Mitsui Red TR Base Synonym
- Red Base NTR Synonym
- Red TR Base Synonym
- Sanyo Fast Red TR Base Synonym
- 4-Chloro-o-toluidine Synonym
- 2-Methyl-4-chloroaniline Synonym
- 2-Amino-5-chlorotoluene Synonym
- 4-Chloro-2-toluidine Synonym
- 4-Chloro-2-methylaniline Synonym
- p-Chloro-o-toluidine Synonym
- 4-Chloro-6-methylaniline Synonym
- 3-Chloro-6-aminotoluene Synonym
- Fast Red TR-T Base Synonym
- 5-Chloro-2-aminotoluene Synonym
- 2-Methyl-4-chlorobenzenamine Synonym
- NSC 4979 Synonym
- (4-Chloro-2-methylphenyl)amine 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 | |
| Wikipedia Url | https://en.wikipedia.org/wiki/4-Chloro-o-toluidine | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=C(N)C(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8ClN/c1-5-4-6(8)2-3-7(5)9/h2-4H,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CXNVOWPRHWWCQR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 30 °C | CAS Common Chemistry |
| Name | 4-Chloro-2-methylaniline | CAS Common Chemistry |
| 4-Chloro-o-toluidine | 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 | 241 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
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.
