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1,3,3-Trimethyl-2-Methyleneindoline
CAS: 118-12-7 | C12H15N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
118-12-7
Molecular Formula:
C12H15N
Molecular Mass:
173.26 g/mol
Names and Synonyms:
1,3,3-Trimethyl-2-Methyleneindoline
1H-Indole, 2,3-dihydro-1,3,3-trimethyl-2-methylene-
Indoline, 1,3,3-trimethyl-2-methylene-
2,3-Dihydro-1,3,3-trimethyl-2-methylene-1H-indole
Fischer base
Fischer's base
1,3,3-Trimethyl-2-methyleneindoline
1,3,3-Trimethyl-2-methylene-2,3-dihydroindole
2-Methylene-1,3,3-trimethylindoline
1,2-Dihydro-1,3,3-trimethyl-2-methyleneindole
2,3-Dihydro-1,3,3-trimethyl-2-methyleneindole
1,3-Dihydro-1,3,3-trimethyl-2-methyleneindoline
Fischer's methylene base
NSC 66176
1,3,3-Trimethyl-2-methylene indolenine
1,3,3-Trimethyl-2-methylidene-2,3-dihydro-1H-indole
1,3,3-Trimethyl-2-methylideneindole
Identifiers:
SMILES:
C=C1N(C)c2ccccc2C1(C)C
InChI:
InChI=1S/C12H15N/c1-9-12(2,3)10-7-5-6-8-11(10)13(9)4/h5-8H,1H2,2-4H3
Key Properties
Boiling Point
80 °C @ Press: 0.01 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 173.26 g/mol | CAS Common Chemistry |
| 173.25899999999996 g/mol | RDKit | |
| 173.12044948 g/mol | RDKit | |
| Boiling Point | 80 °C @ Press: 0.01 Torr | CAS Common Chemistry |
| Canonical SMILES | C=C1N(C=2C=CC=CC2C1(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H15N/c1-9-12(2,3)10-7-5-6-8-11(10)13(9)4/h5-8H,1H2,2-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZTUKGBOUHWYFGC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3,3-Trimethyl-2-methyleneindoline | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 2.9277000000000015 | RDKit |
| Molar Refractivity | 57.01100000000004 | RDKit |
