Basic information
- CAS
872319-73-8- Standard SMILES
O=C(O)c1ccccc1SCc1nnnn1-c1ccccc1- InChIKey
ZKMNYYRQCYUFRP-UHFFFAOYSA-N- Molecular formula
- C15H12N4O2S
- Average molar mass
- 312.3 g/mol
- Monoisotopic mass
- 312.06809681
Names & identifiers
- Preferred name
- 2-{[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]sulfanyl}benzoic acid
- IUPAC
- 2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzoic acid
Names & synonyms
872319-73-82-{[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]sulfanyl}benzoic acid2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzoic AcidAKOS005203405CS-0234569EN300-14348G21634Z996004942-(((1-PHENYL-1H-TETRAZOL-5-YL)METHYL)THIO)BENZOIC ACID
Database identifiers
- CAS
872319-73-8- PubChem CID
- 7130697
- EC Number
- 129-959-4
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 106 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 379
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%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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