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1H-Benzotriazole-1-Propanoic Acid
CAS: 654-15-9 | C9H9N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
654-15-9
Molecular Formula:
C9H9N3O2
Molecular Mass:
191.19 g/mol
Names and Synonyms:
1H-Benzotriazole-1-Propanoic Acid
1H-Benzotriazole-1-propanoic acid
1H-Benzotriazole-1-propionic acid
β-(1-Benzotriazolyl)propionic acid
1-(Carboxyethyl)benzotriazole
1-Benzotriazolepropanoic acid
3-(Benzotriazol-1-yl)propionic acid
3-(Benzotriazol-1-yl)propanoic acid
3-(1H-Benzotriazol-1-yl)propanoic acid
Identifiers:
SMILES:
O=C(O)CCn1nnc2ccccc21
InChI:
InChI=1S/C9H9N3O2/c13-9(14)5-6-12-8-4-2-1-3-7(8)10-11-12/h1-4H,5-6H2,(H,13,14)
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 | 191.19 g/mol | CAS Common Chemistry |
| 191.19000000000005 g/mol | RDKit | |
| 191.069476528 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCN1N=NC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9N3O2/c13-9(14)5-6-12-8-4-2-1-3-7(8)10-11-12/h1-4H,5-6H2,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=NZNPMUUOXMZCBF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1H-Benzotriazole-1-propanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 68.00999999999999 Ų | RDKit |
| LogP | 0.9059999999999999 | RDKit |
| Molar Refractivity | 49.78080000000002 | RDKit |
