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2-Benzoxazolamine
CAS: 4570-41-6 | C7H6N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4570-41-6
Molecular Formula:
C7H6N2O
Molecular Weight:
134.13799999999998 g/mol
Names and Synonyms:
2-Benzoxazolamine
Benzo[d]oxazol-2-amine
1,3-Benzoxazol-2-amine
NSC 26184
2-Aminobenzoxazole
Benzoxazole, 2-amino-
2-Benzoxazolamine
Identifiers:
SMILES:
N=c1[nH]c2ccccc2o1
InChI:
InChI=1S/C7H6N2O/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H2,8,9)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 134.14 g/mol | Legacy Database |
| cas-canonical-smile | N1=C(OC=2C=CC=CC12)N None | Legacy Database |
| cas-inchi | InChI=1S/C7H6N2O/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H2,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=JPBLHOJFMBOCAF-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 129-130 °C None | Legacy Database |
| cas-name | 2-Benzoxazolamine None | Legacy Database |
| LogP | 1.24037 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 134.13799999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 134.048012812 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 52.78 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.41940000000002 | RDKit |
