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Molecule
Benzodioxol-5-Amine
CAS: 14268-66-7 · C7H7NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14268-66-7
- Molecular Formula
- C7H7NO2
- Molecular Mass
- 137.14 g/mol
Identifiers
CAS Registry Number
14268-66-7
SMILES
Nc1ccc2c(c1)OCO2
InChI Key
XGNXYCFREOZBOL-UHFFFAOYSA-N
InChI
InChI=1S/C7H7NO2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3H,4,8H2
Names and Synonyms
- Benzodioxol-5-Amine Common Name
- 1,3-Benzodioxol-5-amine Synonym
- Aniline, 3,4-(methylenedioxy)- Synonym
- 5-Amino-1,3-benzodioxole Synonym
- 1-Amino-3,4-(methylenedioxy)benzene Synonym
- 3,4-(Methylenedioxy)-1-aminobenzene Synonym
- 4-Amino-1,2-(methylenedioxy)benzene Synonym
- 3,4-(Methylenedioxy)aniline Synonym
- 1,2-(Methylenedioxy)-4-aminobenzene Synonym
- (Benzo[1,3]dioxol-5-yl)amine Synonym
- 3,4-Methylendioxyaniline Synonym
- (Benzodioxol-5-yl)amine Synonym
- 1,3-Benzodioxolan-6-amine Synonym
- NSC 155176 Synonym
- 3,4-Methylenedioxybenzeneamine Synonym
- Benzo[d][1,3]dioxol-5-amine Synonym
- Benzodioxol-5-amine Synonym
- Benzo[d][1,3]dioxol-5-ylamine Synonym
- 1,3-Dioxaindan-5-amine Synonym
- 2H-1,3-Benzodioxol-5-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 137.14 g/mol | CAS Common Chemistry |
| 137.138 g/mol | RDKit | |
| Canonical SMILES | O1C2=CC=C(N)C=C2OC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7NO2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3H,4,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XGNXYCFREOZBOL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 44.5-45.5 °C | CAS Common Chemistry |
| Name | Benzodioxol-5-amine | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 0.9975 | RDKit |
| Molar Refractivity | 36.97740000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 137.047678464 g/mol | RDKit |
| Boiling Point | 97 °C @ 0.2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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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.
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MW = 137.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7NO2.
