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Molecule
2,3-Dihydro-1,4-Benzodioxin-5-Amine
CAS: 16081-45-1 · C8H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16081-45-1
- Molecular Formula
- C8H9NO2
- Molecular Mass
- 151.17 g/mol
Identifiers
CAS Registry Number
16081-45-1
SMILES
Nc1cccc2c1OCCO2
InChI Key
DMLRSJNZORFCBD-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO2/c9-6-2-1-3-7-8(6)11-5-4-10-7/h1-3H,4-5,9H2
Names and Synonyms
- 2,3-Dihydro-1,4-Benzodioxin-5-Amine Synonym
- 1,4-Benzodioxin-5-amine, 2,3-dihydro- Synonym
- 1,4-Benzodioxan-5-amine Synonym
- 2,3-Dihydro-1,4-benzodioxin-5-amine Synonym
- 5-Amino-1,4-benzodioxan Synonym
- 5-Amino-1,4-benzodioxane Synonym
- 2,3-Ethylenedioxyaniline Synonym
- 5-Amino-2,3-dihydro-1,4-benzodioxin Synonym
- (2,3-Dihydrobenzo-1,4-dioxin-5-yl)amine Synonym
- 2,3-Dihydrobenzo[b]-1,4-dioxin-5-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.17 g/mol | CAS Common Chemistry |
| 151.165 g/mol | RDKit | |
| Canonical SMILES | O1C2=CC=CC(N)=C2OCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO2/c9-6-2-1-3-7-8(6)11-5-4-10-7/h1-3H,4-5,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DMLRSJNZORFCBD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,3-Dihydro-1,4-benzodioxin-5-amine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.480000000000004 Ų | RDKit |
| 44.48 Ų | RDKit | |
| LogP | 1.04 | RDKit |
| Molar Refractivity | 41.844400000000014 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 151.063328528 g/mol | RDKit |
| Boiling Point | 205-207 °C @ 7 Torr | CAS Common Chemistry |
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
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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.
External Resources
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MW = 151.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9NO2.
