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Molecule
3-Chloro-4-Methylbenzylamine
CAS: 67952-93-6 · C8H10ClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 67952-93-6
- Molecular Formula
- C8H10ClN
- Molecular Mass
- 155.63 g/mol
Identifiers
CAS Registry Number
67952-93-6
SMILES
Cc1ccc(CN)cc1Cl
InChI Key
MXIGALIASISPNU-UHFFFAOYSA-N
InChI
InChI=1S/C8H10ClN/c1-6-2-3-7(5-10)4-8(6)9/h2-4H,5,10H2,1H3
Names and Synonyms
- 3-Chloro-4-Methylbenzylamine Synonym
- Benzenemethanamine, 3-chloro-4-methyl- Synonym
- 3-Chloro-4-methylbenzenemethanamine Synonym
- 3-Chloro-4-methylbenzylamine Synonym
- [(3-Chloro-4-methylphenyl)methyl]amine Synonym
- (3-Chloro-4-methylphenyl)methanamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 155.63 g/mol | CAS Common Chemistry |
| 155.62800000000001 g/mol | RDKit | |
| 155.628 g/mol | RDKit | |
| 155.625 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC(=CC=C1C)CN | CAS Common Chemistry |
| InChI | InChI=1S/C8H10ClN/c1-6-2-3-7(5-10)4-8(6)9/h2-4H,5,10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MXIGALIASISPNU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Chloro-4-methylbenzylamine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 2.10712 | RDKit |
| 2.1071 | RDKit | |
| 2.26 | chempirical lib | |
| Molar Refractivity | 44.08040000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 155.050177 g/mol | RDKit |
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 = 155.63 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10ClN.
