Basic information
- Standard SMILES
On1nnc2ccccc21- InChIKey
ASOKPJOREAFHNY-UHFFFAOYSA-N- Molecular formula
- C6.H5.N3.O
- Average molar mass
- 135.12 g/mol
- Monoisotopic mass
- 135.04326178
Overview
1-Hydroxybenzotriazole is a member of benzotriazoles.
Names & identifiers
- Preferred name
- 1-Hydroxybenzotriazole
- IUPAC
- 1-hydroxybenzotriazole
- English name
- 1-Hydroxybenzotriazole
- Molecular formula
- C6H5N3O
- Molecular weight
- 135.12
Names & synonyms
1-Hydroxybenzotriazole2592-95-2HOBtBenzazimidol1H-Benzotriazole, 1-hydroxy-DTXSID3044627A2T929DMG4DTXCID1024627RefChem:76020219-989-71H-Benzo[d][1,2,3]triazol-1-ol1H-1,2,3-Benzotriazol-1-ol
Show more names
HBTHYDROXYBENZOTRIAZOLEHBOT1-HydroxybenzotrizoleHydroxybenzotriazole Monohydrate
1H-Benzotriazol-1-olN-Hydroxybenzotriazole1-Hydroxy-1H-benzotriazole1-BenzotriazololSitagliptin Impurity 47benzotriazol-1-ol1-HYDROXY-BENZOTRIAZOLE1-hydroxybenztriazole
Database identifiers
- CAS
2592-95-2- PubChem CID
- 75771
- DTXSID
DTXSID3044627- ChEMBL
CHEMBL1389920- ChEBI
CHEBI:176967- UNII
- A2T929DMG4
- EC Number
- 219-989-7
- Nikkaji
- J32.434E、J697.528C
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 50.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 130
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Triazoles
SpringerMaterials Properties15N nuclear magnetic resonance spectrum
Solubility8.4 [ug/mL] (The mean of the results at pH 7.4)
Physical DescriptionWhite solid; [Merck Index] Light yellow fine crystals with lumps; [Sigma-Aldrich MSDS]
Collision Cross Section124.9 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID3044627]
Physicochemical properties
- Melting point
- 156 · 156-159°C
- Boiling point
- 149 · 149-150 °C
- Density
- 1 g/cm3 · 1 g/cm3
- vapor pressure
- 0.009 Pa · 0.009Pa at 25℃
- refractive index
- 20 · n20/D 1.488
- Flash point
- 95 °C · 95 °C
- storage temp.
- 2 · Inert atmosphere,2-8°C
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 7.39 · 7.39±0.58(Predicted)
- color
- White to off-white crystalline powder
- Water Solubility
- 4.201 g/L · 4.201g/L at 29℃
- Stability
- Stable, but possible risk of explosion if heated under confinement. Flammable.
- LogP
- 0.146 at · 0.146 at 25℃
- CAS DataBase Reference
- 2592 · 2592-95-2(CAS DataBase Reference)
- FDA UNII
- 2 T929DMG4 · A2T929DMG4
- NIST Chemistry Reference
- 1 H-benzotriazole, · 1H-benzotriazole, 1-hydroxy-(2592-95-2)
- EPA Substance Registry System
- 1 H-Benzotriazole, · 1H-Benzotriazole, 1-hydroxy- (2592-95-2)
- Symbol(GHS)
- 2 · GHS02
- Signal word
- Warning
- Hazard statements
- 228 · H228
- Precautionary statements
- 210 · P210
- Hazard Codes
- F,Xi,T,E
- Risk Statements
- 11 · 11-5-36/38-36/37/38-36-20/21-61-2
- Safety Statements
- 16 · 16-33-7/9-26-45-53-15-36/37-35
- RIDADR
- 508 · UN 0508 (1-HYDROXYBENZOTRIAZOLE, ANHYDROUS, dry or wetted with less than 20 % water, by mass)
- RTECS
- 1288000 · DM1288000
- TSCA
- TSCA listed
- HazardClass
- 1.3 C · 1.3C
- HS Code
- 29339980 · 29339980
- Toxicity
- 5 gm/kg · rat,LDLo,oral,5gm/kg (5000mg/kg),Acute Toxicity Data. Journal of the American College of Toxicology, Part B. Vol. 1, Pg. 679, 1992.
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Danger
H203: (Deleted) Explosive; fire, blast or projection hazard [Danger Explosives]
P210, P230, P240, P250, P280, P370+P380, P372, P373, P401, and P501 (click each P-code to see the statement)
Danger
H203 (96.8%): (Deleted) Explosive; fire, blast or projection hazard [Danger Explosives]
P210, P230, P240, P250, P264+P265, P273, P280, P305+P351+P338, P337+P317, P370+P380, P372, P373, P401, and P501 (click each P-code to see the statement)
Hazard information
Regulatory Information
Status: Active Update: 30-11-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/19265
1H-Benzotriazole, 1-hydroxy-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryA mild eye irritant; Causes somnolence and weight loss in oral lethal-dose studies of rats; [RTECS] May explode on heating; [Merck Index] Explosion hazard; An eye irritant; [Sigma-Aldrich MSDS] See 1-Hydroxybenzotriazole hydrate.
DOT Hazard Classification
1-Hydroxybenzotriazole, anhydrous, dry or wetted with less than 20 percent water, by mass
UN0508
Div 1.3 Explosives (with predominately a fire hazard) (49 eCFR § 173.50)
1-Hydroxybenzotriazole, monohydrate
UN3474
Div 4.1 Flammable solid (49 eCFR § 173.124)
Hazard Classes and Categories
Expl. 1.3 (96.8%)
Explosive - division 1.3
Expl. 1.3
Safety & protection
Protective Action Criteria (PAC)
20 [mg/m3]
220 [mg/m3]
1300 [mg/m3]
Safety data
- tsca
- TSCA listed
- rtecs
- DM1288000
- ridadr
- UN 0508 (1-HYDROXYBENZOTRIAZOLE, ANHYDROUS, dry or wetted with less than 20 % water, by mass)
- hs_code
- 29339980
- Toxicity
- rat,LDLo,oral,5gm/kg (5000mg/kg),Acute Toxicity Data. Journal of the American College of Toxicology, Part B. Vol. 1, Pg. 679, 1992.
- risk_code
- 11-5-36/38-36/37/38-36-20/21-61-2
- Signal word
- Warning
- Symbol(GHS)
- GHS02
- hazard_code
- F,Xi,T,E
- safety_code
- 16-33-7/9-26-45-53-15-36/37-35
- hazard_class
- 1.3C
- Hazard statements
- H228
- REACH Registrations
- Active
- Precautionary statements
- P210
Chemistry & industry
Uses & manufacturing
UsesUsed as a reagent in synthetic organic chemistry; [Merck Index]
Use ClassificationCorrosion inhibitors -> Transformation products
General Manufacturing Information1H-Benzotriazole, 1-hydroxy-: ACTIVE
Applications
Usesadditive for oligonucleotide couplings and in racemization-free peptide couplings
Uses1-Hydroxybenzotriazole (HOBT) is used in preparation method of carbon fiber/polyamide composite powder material for laser sintering.
Upstream & downstream products
Upstream raw materials
Downstream products
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Additional notes
DefinitionChEBI: 1-Hydroxybenzotriazole is a member of benzotriazoles.
Related reactions
29,339 records
Linked notes
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