Basic information
- CAS
18773-93-8- Standard SMILES
CC(=O)n1nnc2ccccc21- InChIKey
NIIUIBKEGRPPDK-UHFFFAOYSA-N- Molecular formula
- C8H7N3O
- Average molar mass
- 161.16 g/mol
- Monoisotopic mass
- 161.05891186
Overview
reagent for acetylation of proteins
Names & identifiers
- Preferred name
- N-Acetylbenzotriazole
- IUPAC
- 1-(benzotriazol-1-yl)ethanone
- English name
- 1-Acetyl-1H-benzotriazole
- Molecular formula
- C8H7N3O
- Molecular weight
- 161.16
Names & synonyms
18773-93-81H-Benzotriazole, 1-acetyl-N-AcetylbenzotriazoleDTXSID70172081RefChem:828902DTXCID00945721-Acetyl-1H-benzotriazole1-(1H-Benzo[d][1,2,3]triazol-1-yl)ethanone1-(benzotriazol-1-yl)ethanoneMFCD004612881-AcetylbenzotriazoleEthanone, 1-(1H-benzotriazol-1-yl)-
Show more names
1-BENZOTRIAZOL-1-YL-ETHANONE1-Acetyl-1H-benzotriazole 97%1H-Benzotriazole, 1-acetyl- (6CI,7CI,8CI,9CI)
1-(1H-1,2,3-benzotriazol-1-yl)ethan-1-one1-Acetyl-1H-benzotriazole, 97%1-(1H-benzo[d][1,2,3]triazol-1-yl)ethan-1-oneCS-0155046N-AcetylbenzotriazolEthanone,1-(1H-benzotriazol-1-yl)-n-acetyl-benzotriazoleSCHEMBL535054
Database identifiers
- CAS
18773-93-8- PubChem CID
- 87784
- DTXSID
DTXSID70172081- ChEMBL
CHEMBL1557329- EC Number
- 623-906-3
- Nikkaji
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 47.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 195
Physicochemical properties
- Melting point
- 46 · 46-50 °C
- Boiling point
- 305.8 · 305.8±25.0 °C(Predicted)
- Density
- 1.33 · 1.33±0.1 g/cm3(Predicted)
- Flash point
- 110 °C · 110 °C
- storage temp.
- Sealed in dry,Room Temperature
- form
- solid
- pka
- -0.58 · -0.58±0.30(Predicted)
- InChI
- 1S/C8H7N3O/c1-6(12)11-8-5-3-2-4-7(8)9-10-11/h2-5H,1H3
- InChIKey
- NIIUIBKEGRPPDK-UHFFFAOYSA-N
- SMILES
- CC(=O)n1nnc2ccccc12
- UNSPSC Code
- 12352005 · 12352005
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- hs_code
- 2933998090
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- Storage Class
- 13 - Non Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
Uses1-Acetyl-1H-benzotriazole can be used as a reactant for the preparation of: 1-aryl-1H-1,2,3-benzotriazoles by reacting with diaryliodonium salts via C-N activation reaction. N-substituted-2-((1- and 2-benzotriazolyl)methyl)-3-acrylates by treating with Baylis-Hillman acetate in the presence of K2CO3. Thioacids and thioamino acids by thiolysis in presence of sodium hydrosulfide (NaSH) in water.
Upstream & downstream products
Downstream products
Suppliers25 total
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
郑州汇聚化工有限公司13393710386 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
Aceschem Inc.+1-817863-6948 +1-（817）863-6948 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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