2-(1H-1,2,3,4-tetrazol-5-yl)benzoic acid
Completing data — refresh the page later to see the latest
Basic information
- CAS
13947-58-5- Standard SMILES
O=C(O)c1ccccc1-c1nn[nH]n1- InChIKey
QRKJBXMXOAQYEC-UHFFFAOYSA-N- Molecular formula
- C8H6N4O2
- Average molar mass
- 190.16 g/mol
- Monoisotopic mass
- 190.04907543
Names & identifiers
- Preferred name
- 2-(1H-1,2,3,4-tetrazol-5-yl)benzoic acid
- IUPAC
- 2-(2H-tetrazol-5-yl)benzoic acid
- English name
- 2-(1H-Tetraazol-5-yl)benzoic acid
- Molecular formula
- C8H6N4O2
- Molecular weight
- 190.16
Names & synonyms
2-(1H-1,2,3,4-tetrazol-5-yl)benzoic acidRefChem:451304899-473-113947-58-52-(1H-tetrazol-5-yl)benzoic acid2-(2h-tetrazol-5-yl)benzoic acid2-(1H-Tetrazol-5-yl)-benzoic acid2-(1H-Tetraazol-5-yl)benzoic acidMFCD03308576Benzoic acid, 2-(2H-tetrazol-5-yl)-2-(1H-1,2,3,4-tetraazol-5-yl)benzoic acidtetrazole-5-benzoic acid
Show more names
2-(1H-tetrazol-5-yl)benzoic acid(SALTDATA: FREE)
TimTec1_002584Oprea1_373129SCHEMBL4164810SCHEMBL7019052SCHEMBL25187438SCHEMBL30786303DTXSID30339279HMS1541F10
Database identifiers
- CAS
13947-58-5- PubChem CID
- 555192
- DTXSID
DTXSID30339279- EC Number
- 899-473-1
- Nikkaji
- J2.716.395E
Properties
Computed structural propertiesFilling in
- XLogP
- 0.7
- Topological polar surface area
- 91.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 223
Physicochemical properties
- Melting point
- 194 · 194-195 °C
- Boiling point
- 473.6 · 473.6±47.0 °C(Predicted)
- Density
- 1.518 · 1.518±0.06 g/cm3(Predicted)
- pka
- 2.99 · 2.99±0.36(Predicted)
- HazardClass
- IRRITANT
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
- hazard_class
- IRRITANT
Chemistry & industry
Applications
Uses2-(1H-Tetraazol-5-yl)benzoic Acid is a reactant used in the syntheses such as hydrothermal reaction with zinc nitrate in aqueous solution to make coordination polymer Poly[aqua[μ3-5-(2-carboxylatophenyl)-1H-tetrazolato]zinc(II)] ( [Zn(C8H4N4O2)(H2O)]n).
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
6 records
Compound notes
Loading…