1H-Benzotriazol-1-ylacetic acid
Basic information
- CAS
4144-64-3- Standard SMILES
O=C(O)Cn1nnc2ccccc21- InChIKey
QOXXZTPKJWPIDK-UHFFFAOYSA-N- Molecular formula
- C8H7N3O2
- Average molar mass
- 177.16 g/mol
- Monoisotopic mass
- 177.05382648
Names & identifiers
- Preferred name
- 1H-Benzotriazol-1-ylacetic acid
- IUPAC
- 2-(benzotriazol-1-yl)acetic acid
- English name
- Benzotriazol-1-yl-acetic acid
- Molecular formula
- C8H7N3O2
- Molecular weight
- 177.16
Names & synonyms
1H-benzotriazol-1-ylacetic acidRefChem:438151673-340-64144-64-3Benzotriazol-1-yl-acetic acid2-(1H-Benzo[d][1,2,3]triazol-1-yl)acetic acidBenzotriazol-1-ylacetic acid1H-1,2,3-benzotriazol-1-ylacetic acid2-(benzotriazol-1-yl)acetic acid1H-Benzotriazole-1-acetic acid1-Benzotriazoleacetic acid2-(1H-1,2,3-benzotriazol-1-yl)acetic acid
Show more names
AKOS B003330AKOS BBS-00000214ART-CHEM-BB B003330TIMTEC-BB SBB006998RARECHEM AL BO 1318Benzotriazol-1-yl-acetic2-(1-benzotriazolyl)acetate2-(benzotriazol-1-yl)aceticaci
MFCD00553342(1h-benzotriazol-1-yl)acetic acid2-(1h-benzotriazol-1-yl)acetic acid(1H-1,2,3-benzotriazol-1-yl)acetic acidF1716-05291H-Benzotriazole-1-acetic Acid; 1-Benzotriazolylacetic Acid; 2-(1H-1,2,3-Benzotriazol-1-yl)acetic Acid; 2-(1H-Benzo[d][1,2,3]triazol-1-yl)acetic Acid; Benzotriazole-1-acetic Acid; NSC 2273931-Benzotriazolylacetic acidCambridge id 5185172
Database identifiers
- CAS
4144-64-3- PubChem CID
- 313450
- DTXSID
DTXSID00310479- ChEMBL
CHEMBL1454311- EC Number
- 673-340-6
- Nikkaji
- J399.354J
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 68 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 210
Experimental & physicochemical properties
Solubility9.1 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 216 · 216-219°C
- storage temp.
- 2 · 2-8°C
- solubility
- DMSO (Slightly), Methanol (Very Slightly)
- form
- Solid
- color
- White
- InChI
- InChI=1S/C8H7N3O2/c12-8(13)5-11-7-4-2-1-3-6(7)9-10-11/h1-4H,5H2,(H,12,13)
- InChIKey
- QOXXZTPKJWPIDK-UHFFFAOYSA-N
- SMILES
- N1(CC(O)=O)C2=CC=CC=C2N=N1
- CAS DataBase Reference
- 4144 · 4144-64-3(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
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]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- hs_code
- 2933998090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_class
- IRRITANT
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P280-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Applications
UsesBenzotriazol-1-ylacetic Acid is used as a reagent in the synthesis of benzotriazole imidazoline compounds which are used as metal corrosion inhibitors. Benzotriazol-1-ylacetic Acid is also a reagent in the synthesis of N-(benzo[1,2,3]triazol-1-yl)-N-((benzyl)acetamido)phenyl carboxamides which are used as severe acute respiratory syndrome coronavirus (SARS-CoV) 3CLpro inhibitors.
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…