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Molecule
5-Chloro-2-Methylene-1,3,3-Trimethylindoline
CAS: 6872-17-9 · C12H14ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6872-17-9
- Molecular Formula
- C12H14ClN
- Molecular Mass
- 207.70 g/mol
Identifiers
CAS Registry Number
6872-17-9
SMILES
C=C1N(C)c2ccc(Cl)cc2C1(C)C
InChI Key
VDMXGJJMPKAYQP-UHFFFAOYSA-N
InChI
InChI=1S/C12H14ClN/c1-8-12(2,3)10-7-9(13)5-6-11(10)14(8)4/h5-7H,1H2,2-4H3
Names and Synonyms
- 5-Chloro-2-Methylene-1,3,3-Trimethylindoline Systematic Name
- 1H-Indole, 5-chloro-2,3-dihydro-1,3,3-trimethyl-2-methylene- Synonym
- Indoline, 5-chloro-1,3,3-trimethyl-2-methylene- Synonym
- 5-Chloro-2,3-dihydro-1,3,3-trimethyl-2-methylene-1H-indole Synonym
- 5-Chloro-1,3,3-trimethyl-2-methyleneindoline Synonym
- 1,3,3-Trimethyl-5-chloro-2-methyleneindoline Synonym
- 2-Methylene-1,3,3-trimethyl-5-chloroindoline Synonym
- 1,3,3-Trimethyl-2-methylene-5-chloroindoline Synonym
- 5-Chloro-2-methylene-1,3,3-trimethylindoline Synonym
- NSC 158263 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 207.70 g/mol | CAS Common Chemistry |
| 207.70399999999995 g/mol | RDKit | |
| 207.704 g/mol | RDKit | |
| 207.701 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC=C2C(=C1)C(C(=C)N2C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H14ClN/c1-8-12(2,3)10-7-9(13)5-6-11(10)14(8)4/h5-7H,1H2,2-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VDMXGJJMPKAYQP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Chloro-2-methylene-1,3,3-trimethylindoline | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| 3.01 Ų | chempirical lib | |
| LogP | 3.581100000000002 | RDKit |
| 3.5811 | RDKit | |
| Molar Refractivity | 62.021000000000036 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 207.081477128 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 207.70 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H14ClN.
