2-(1H-1,2,3,4-tetrazol-1-yl)benzoic acid
Basic information
- CAS
116570-12-8- Standard SMILES
O=C(O)c1ccccc1-n1cnnn1- InChIKey
BHBFPWBHORPKDU-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-1-yl)benzoic acid
- IUPAC
- 2-(tetrazol-1-yl)benzoic acid
- English name
- 2-(1H-Tetrazol-1-yl)benzoic acid
- Molecular formula
- C8H6N4O2
- Molecular weight
- 190.16
Names & synonyms
2-(1H-1,2,3,4-TETRAZOL-1-YL)BENZOIC ACIDRefChem:451294846-552-3116570-12-82-(1H-tetrazol-1-yl)benzoic acid2-Tetrazol-1-yl-benzoic acid2-(tetrazol-1-yl)benzoic acidBENZOIC ACID, 2-(1H-TETRAZOL-1-YL)-MFCD006579532-(1,2,3,4-tetraazolyl)benzoic acidChemDiv2_001227Benzoic acid,2-(1H-tetrazol-1-yl)-
Show more names
SBB016623SMR000415936AKOS BB-8759IFLAB-BB F3284-8095OTAVA-BB BB70204101442-(1-tetrazolyl)benzoic acid
2-(1H-TETRAZOL-1-YL)BENZOICACIDMLS000779243SCHEMBL4925703CHEMBL1705588DTXSID10353796BHBFPWBHORPKDU-UHFFFAOYSA-NHMS1372H17HMS2748B10
Database identifiers
- CAS
116570-12-8- PubChem CID
- 753608
- DTXSID
DTXSID10353796- ChEMBL
CHEMBL1705588- EC Number
- 846-552-3
- Nikkaji
- J1.661.286C
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 80.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 223
Experimental & physicochemical properties
Solubility15.6 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 335 · H335-H319-H315-H302
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501
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
- H335-H319-H315-H302
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501
Related reactions
7 records
Compound notes
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