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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
Identifiers
CAS Registry Number
654-15-9
SMILES
O=C(O)CCn1nnc2ccccc21
InChI Key
NZNPMUUOXMZCBF-UHFFFAOYSA-N
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)
Names and Synonyms
- 1H-Benzotriazole-1-Propanoic Acid Synonym
- 1H-Benzotriazole-1-propanoic acid Synonym
- 1H-Benzotriazole-1-propionic acid Synonym
- β-(1-Benzotriazolyl)propionic acid Synonym
- 1-(Carboxyethyl)benzotriazole Synonym
- 1-Benzotriazolepropanoic acid Synonym
- 3-(Benzotriazol-1-yl)propionic acid Synonym
- 3-(Benzotriazol-1-yl)propanoic acid Synonym
- 3-(1H-Benzotriazol-1-yl)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 191.19 g/mol | CAS Common Chemistry |
| 191.19000000000005 g/mol | RDKit | |
| 192.198 g/mol | chempirical lib | |
| 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 |
| 3 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 68.00999999999999 Ų | RDKit |
| 68.01 Ų | RDKit | |
| 74.02 Ų | chempirical lib | |
| LogP | 0.9059999999999999 | RDKit |
| 0.906 | RDKit | |
| Molar Refractivity | 49.78080000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| Exact Mass | 191.069476528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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1
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200 ppm
180
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20
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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
Related
Related molecules
Other compounds with formula C9H9N3O2.
