2-phenyl-2H-1,2,3-triazole-4-carboxylic acid
Basic information
- CAS
13306-99-5- Standard SMILES
O=C(O)c1cnn(-c2ccccc2)n1- InChIKey
MXZFAZWAEXCZTR-UHFFFAOYSA-N- Molecular formula
- C9H7N3O2
- Average molar mass
- 189.17 g/mol
- Monoisotopic mass
- 189.05382648
Names & identifiers
- Preferred name
- 2-phenyl-2H-1,2,3-triazole-4-carboxylic acid
- IUPAC
- 2-phenyltriazole-4-carboxylic acid
- English name
- 2-Phenyl-2H-1,2,3-triazole-4-carboxylic acid
- Molecular formula
- C9H7N3O2
- Molecular weight
- 189.17
Names & synonyms
2-phenyl-2H-1,2,3-triazole-4-carboxylic acid13306-99-5DTXSID50354025RefChem:89041DTXCID60305088852-182-32-phenyltriazole-4-carboxylic acid2h-1,2,3-triazole-4-carboxylic acid, 2-phenyl-MFCD011045302-phenyl-1,2,3-triazole-4-carboxylic acidCHEMBL2071033F2124-0588
Show more names
2-phenyl-4-triazolecarboxylic acid2-Phenyl-2H-1,2,3-triazol-4-carboxylic acid
2-PHENYL-2H-1,2,3-TRIAZOLE-4-CARBOXYLICACIDSCHEMBL1752087MXZFAZWAEXCZTR-UHFFFAOYSA-NKUC107929NSMSSF-0017159ALBB-023816BDBM50390972SBB071757
Database identifiers
- CAS
13306-99-5- PubChem CID
- 762277
- DTXSID
DTXSID50354025- ChEMBL
CHEMBL2071033- EC Number
- 852-182-3
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 68 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 216
Physicochemical properties
- Melting point
- 193 · 193-195 °C
- Boiling point
- 433 · 433.0±37.0 °C(Predicted)
- Density
- 1.39 · 1.39±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 3.23 · 3.23±0.50(Predicted)
- Appearance
- White to off-white Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H315-H335
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
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 (33.3%): 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)
Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (33.3%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319-H315-H335
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Suppliers
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Related reactions
1 records
Compound notes
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