6-Methoxy-1H-benzotriazole-5-carboxylic acid
Basic information
- CAS
59338-92-0- Standard SMILES
COc1cc2n[nH]nc2cc1C(=O)O- InChIKey
GILWQWDMFSVMCL-UHFFFAOYSA-N- Molecular formula
- C8H7N3O3
- Average molar mass
- 193.16 g/mol
- Monoisotopic mass
- 193.04874109
Names & identifiers
- Preferred name
- 6-Methoxy-1H-benzotriazole-5-carboxylic acid
- IUPAC
- 6-methoxy-2H-benzotriazole-5-carboxylic acid
- English name
- 6-methoxy-1H-benzotriazole-5-carboxylic acid
- Molecular formula
- C8H7N3O3
- Molecular weight
- 193.16
Names & synonyms
59338-92-06-Methoxy-1H-benzotriazole-5-carboxylic acidDTXSID80208087RefChem:104907DTXCID00130578261-709-0EINECS 261-709-06-methoxy-1H-1,2,3-benzotriazole-5-carboxylic acid6-methoxy-2H-benzotriazole-5-carboxylic acidSCHEMBL7814200SCHEMBL22999902SCHEMBL27707188
Show more names
Alizapride Impurity 1INTERMEDIATE OF ALIZAPRIDE1H-BENZOTRIAZOLE-5-CARBOXYLIC ACID, 6-METHOXY6-Methoxy-1H-benzo[d][1,2,3]triazole-5-carboxylic acid
SCHEMBL30807480JCA33892MFCD28053730NS00055961EN300-650556-Methoxy-1,2,3-benzotriazole-5-carboxylic acid6-methoxy-2H-1,2,3-benzotriazole-5-carboxylic acid6-Methoxy-1H-benzo[d][1,2,3]triazole-5-carboxylicacid
Database identifiers
- CAS
59338-92-0- PubChem CID
- 101018
- DTXSID
DTXSID80208087- EC Number
- 261-709-0
- Nikkaji
- J308.667D
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 88.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 236
Physicochemical properties
- Boiling point
- 533.6 · 533.6±30.0 °C(Predicted)
- Density
- 1.547 · 1.547±0.06 g/cm3(Predicted)
- pka
- 3.41 · 3.41±0.30(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-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]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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