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Molecule
Benzenamine, 2,6-Dimethyl-, Hydrochloride (1:1)
CAS: 21436-98-6 · C8H12ClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 21436-98-6
- Molecular Formula
- C8H12ClN
- Molecular Mass
- 157.64 g/mol
Identifiers
CAS Registry Number
21436-98-6
SMILES
Cc1cccc(C)c1N.Cl
InChI Key
QNWMFJDRMZWZNN-UHFFFAOYSA-N
InChI
InChI=1S/C8H11N.ClH/c1-6-4-3-5-7(2)8(6)9;/h3-5H,9H2,1-2H3;1H
Names and Synonyms
- Benzenamine, 2,6-Dimethyl-, Hydrochloride (1:1) Synonym
- Benzenamine, 2,6-dimethyl-, hydrochloride (1:1) Synonym
- 2,6-Xylidine, hydrochloride Synonym
- Benzenamine, 2,6-dimethyl-, hydrochloride Synonym
- 2,6-Dimethylaniline hydrochloride Synonym
- 2,6-Dimethylbenzenamine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 157.64 g/mol | CAS Common Chemistry |
| 157.64400000000003 g/mol | RDKit | |
| 157.644 g/mol | RDKit | |
| 157.641 g/mol | chempirical lib | |
| Canonical SMILES | Cl.NC=1C(=CC=CC1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H11N.ClH/c1-6-4-3-5-7(2)8(6)9;/h3-5H,9H2,1-2H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=QNWMFJDRMZWZNN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzenamine, 2,6-dimethyl-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 2.30744 | RDKit |
| 2.3074 | RDKit | |
| 2.5 | chempirical lib | |
| Molar Refractivity | 47.57640000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 157.065827064 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| 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.
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MW = 157.64 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H12ClN.
