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Molecule
3-Chloro-4-Methylpyridine
CAS: 72093-04-0 · C6H6ClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 72093-04-0
- Molecular Formula
- C6H6ClN
- Molecular Mass
- 127.57 g/mol
Identifiers
CAS Registry Number
72093-04-0
SMILES
Cc1ccncc1Cl
InChI Key
VLNXNJMHLZFECV-UHFFFAOYSA-N
InChI
InChI=1S/C6H6ClN/c1-5-2-3-8-4-6(5)7/h2-4H,1H3
Names and Synonyms
- 3-Chloro-4-Methylpyridine Synonym
- Pyridine, 3-chloro-4-methyl- Synonym
- 4-Picoline, 3-chloro- Synonym
- 3-Chloro-4-methylpyridine Synonym
- 3-Chloro-4-picoline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 127.57 g/mol | CAS Common Chemistry |
| 127.574 g/mol | RDKit | |
| 127.571 g/mol | chempirical lib | |
| Boiling Point | 178 °C | CAS Common Chemistry |
| Canonical SMILES | ClC=1C=NC=CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C6H6ClN/c1-5-2-3-8-4-6(5)7/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VLNXNJMHLZFECV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Chloro-4-methylpyridine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| 12.36 Ų | chempirical lib | |
| LogP | 2.04342 | RDKit |
| 2.0434 | RDKit | |
| Molar Refractivity | 33.984 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 127.01887687199999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
External Resources
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MW = 127.57 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6ClN.
