4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzoic acid
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Basic information
- CAS
64170-57-6- Standard SMILES
Cc1nnnn1-c1ccc(C(=O)O)cc1- InChIKey
LKOPFDHSPOYDJO-UHFFFAOYSA-N- Molecular formula
- C9H8N4O2
- Average molar mass
- 204.19 g/mol
- Monoisotopic mass
- 204.0647255
Names & identifiers
- Preferred name
- 4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzoic acid
- IUPAC
- 4-(5-methyltetrazol-1-yl)benzoic acid
- English name
- 4-(5-METHYL-TETRAZOL-1-YL)-BENZOIC ACID
- Molecular formula
- C9H8N4O2
- Molecular weight
- 204.19
Names & synonyms
4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzoic acidRefChem:514760675-220-964170-57-64-(5-Methyl-tetrazol-1-yl)-benzoic acid4-(5-methyl-1H-tetrazol-1-yl)benzoic acid4-(5-methyltetrazol-1-yl)benzoic acidMFCD004584844-(5-methyl-1,2,3,4-tetraazolyl)benzoic acidSCHEMBL1974715DTXSID10390060SBB014071
Show more names
AKOS BB-87684-(5-Methyl-1H-tetraazol-1-yl)benzoic acidBenzoic acid, 4-(5-methyl-1H-tetrazol-1-yl)-4-(5-methyl-1,2,3,4-tetrazol-1-yl)benzoic acid4-(5-methyl-1H-tetrazol-1-yl)benzoic acid(SALTDATA: FREE)
STK391742AKOS0002758541-(4-carboxyphenyl)-5-methyltetrazole4-(5-Methyl-1-tetrazolyl)benzoic AcidBS-38207SY0792564-(5-methyl-1H-tetrazol-1-yl)benzoicacidST4140002
Database identifiers
- CAS
64170-57-6- PubChem CID
- 3155249
- DTXSID
DTXSID10390060- EC Number
- 675-220-9
Properties
Computed structural propertiesFilling in
- XLogP
- 1.2
- Topological polar surface area
- 80.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 240
Physicochemical properties
- Boiling point
- 439.3 · 439.3±47.0 °C(Predicted)
- Density
- 1.46 · 1.46±0.1 g/cm3(Predicted)
- pka
- 3.73 · 3.73±0.10(Predicted)
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
- Hazard statements
- 314 · H314-H290
- Precautionary statements
- 501 · P501-P260-P234-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P406-P405
- Hazard Codes
- Xi
- 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 (50%): 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (50%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- Xi
- hazard_class
- IRRITANT
- Hazard statements
- H314-H290
- Precautionary statements
- P501-P260-P234-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P406-P405
Related reactions
4 records
Compound notes
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