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2-Aminomethyl-1,4-Benzodioxane
CAS: 4442-59-5 | C9H11NO2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
4442-59-5
Molecular Formula:
C9H11NO2
Molecular Mass:
165.19 g/mol
Names and Synonyms:
2-Aminomethyl-1,4-Benzodioxane
1,4-Benzodioxin-2-methanamine, 2,3-dihydro-
1,4-Benzodioxan-2-methylamine
1,4-Benzodioxan, 2-(aminomethyl)-
2,3-Dihydro-1,4-benzodioxin-2-methanamine
Fourneau 946
2-Aminomethyl-1,4-benzodioxane
2-(Aminomethyl)-1,4-benzodioxan
LP 1
LP 1 (pharmaceutical)
1,4-Benzodioxane-2-methylamine
2-Aminomethyl-2,3-dihydro-1,4-benzodioxin
[(2,3-Dihydro-1,4-benzodioxin-2-yl)methyl]amine
NSC 116045
N-[(2,3-Dihydrobenzo[1,4]dioxin-2-yl)methyl]amine
[(2,3-Dihydro-1,4-benzdioxin-2-yl)methyl]amine
(±)-2-(Aminomethyl)-1,4-benzodioxane
(2,3-Dihydrobenzo[b][1,4]dioxin-2-yl)methanamine
2,3-Dihydro-1,4-benzodioxin-2-ylmethanamine
(2,3-Dihydro-1,4-benzodioxin-2-yl)methanamine
2,3-Dihydro-1,4-benzodioxin-3-ylmethanamine
Identifiers:
SMILES:
NCC1COc2ccccc2O1
InChI:
InChI=1S/C9H11NO2/c10-5-7-6-11-8-3-1-2-4-9(8)12-7/h1-4,7H,5-6,10H2
Key Properties
Boiling Point
127-137 °C @ Press: 4 Torr
CAS Common Chemistry
Melting Point
184-188 °C
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 | 165.19 g/mol | CAS Common Chemistry |
| 165.19199999999998 g/mol | RDKit | |
| 165.078978592 g/mol | RDKit | |
| Boiling Point | 127-137 °C @ Press: 4 Torr | CAS Common Chemistry |
| Canonical SMILES | O1C=2C=CC=CC2OC(C1)CN | CAS Common Chemistry |
| InChI | InChI=1S/C9H11NO2/c10-5-7-6-11-8-3-1-2-4-9(8)12-7/h1-4,7H,5-6,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JHNURUNMNRSGRO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 184-188 °C | CAS Common Chemistry |
| Name | 2-Aminomethyl-1,4-benzodioxane | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.480000000000004 Ų | RDKit |
| LogP | 0.7850999999999992 | RDKit |
| Molar Refractivity | 45.407400000000024 | RDKit |
