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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
Names and Synonyms:
5-Chloro-2-Methylene-1,3,3-Trimethylindoline
1H-Indole, 5-chloro-2,3-dihydro-1,3,3-trimethyl-2-methylene-
Indoline, 5-chloro-1,3,3-trimethyl-2-methylene-
5-Chloro-2,3-dihydro-1,3,3-trimethyl-2-methylene-1H-indole
5-Chloro-1,3,3-trimethyl-2-methyleneindoline
1,3,3-Trimethyl-5-chloro-2-methyleneindoline
2-Methylene-1,3,3-trimethyl-5-chloroindoline
1,3,3-Trimethyl-2-methylene-5-chloroindoline
5-Chloro-2-methylene-1,3,3-trimethylindoline
NSC 158263
Identifiers:
SMILES:
C=C1N(C)c2ccc(Cl)cc2C1(C)C
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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80
60
40
20
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 207.70 g/mol | CAS Common Chemistry |
| 207.70399999999995 g/mol | RDKit | |
| 207.081477128 g/mol | RDKit | |
| 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 |
| LogP | 3.581100000000002 | RDKit |
| Molar Refractivity | 62.021000000000036 | RDKit |
