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Molecule
Benzotriazole
CAS: 95-14-7 · C6H5N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 95-14-7
- Molecular Formula
- C6H5N3
- Molecular Mass
- 119.13 g/mol
Identifiers
CAS Registry Number
95-14-7
SMILES
c1ccc2[nH]nnc2c1
InChI Key
QRUDEWIWKLJBPS-UHFFFAOYSA-N
InChI
InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)
Names and Synonyms
- Benzotriazole Synonym
- 1H-Benzotriazole Synonym
- Azimidobenzene Synonym
- Aziminobenzene Synonym
- 1,2-Aminoazophenylene Synonym
- Benzene azimide Synonym
- Benzisotriazole Synonym
- 1,2,3-Benzotriazole Synonym
- 2,3-Diazaindole Synonym
- 1,2,3-Triazaindene Synonym
- 1,2,3-Triaza-1H-indene Synonym
- 1H-1,2,3-Benzotriazole Synonym
- Cobratec 99 Synonym
- BT 120 Synonym
- CVI Synonym
- Entek Synonym
- 1,2,3-1H-Benzotriazole Synonym
- Cobratec 35G Synonym
- ISK 3 Synonym
- Irgastab I 489 Synonym
- D 32-108 Synonym
- Verzone Crystal Synonym
- BTA Synonym
- BT 120 (lubricant additive) Synonym
- Seetec BT Synonym
- NSC 3058 Synonym
- Seetec BT-R Synonym
- C.V.I. Liquid Synonym
- M 318 Synonym
- Kemitec TT Synonym
- Rusmin R Synonym
- BLS 1326 Synonym
- HY 2 Synonym
- B 0094 Synonym
- LT 02 Synonym
- Verzone Crystal 120 Synonym
- T 706 Synonym
- Benzotriazole R Synonym
- Miracle HP 16 Synonym
- TH-BTA Synonym
- 1H-Benzo[d]-1,2,3-triazole Synonym
- Preventol BZT Synonym
- Fujilite BT 20NM Synonym
- BT 120SG Synonym
- Irgamet BTZ Synonym
- RC 8239 Synonym
- Kemitec BT-P Synonym
- Wintrol B-FG Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 119.13 g/mol | CAS Common Chemistry |
| 119.127 g/mol | RDKit | |
| 120.135 g/mol | chempirical lib | |
| Density | 1.36 g/cm³ | CAS Common Chemistry |
| 1.36 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Benzotriazole | CAS Common Chemistry |
| Canonical SMILES | N1=NC=2C=CC=CC2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=QRUDEWIWKLJBPS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 98.5 °C | CAS Common Chemistry |
| Name | 1H-Benzotriazole | CAS Common Chemistry |
| Benzotriazole | CAS Common Chemistry | |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 41.57 Ų | RDKit |
| LogP | 0.9578999999999998 | RDKit |
| 0.9579 | RDKit | |
| Molar Refractivity | 33.88869999999999 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 119.04834715999999 g/mol | RDKit |
| Boiling Point | 159 °C @ 2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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40
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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.
External Resources
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MW = 119.13 g/mol; density = 1.360 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5N3.
