4-(1H-1,2,3,4-tetrazol-1-yl)benzoic acid
Basic information
- CAS
78190-05-3- Standard SMILES
O=C(O)c1ccc(-n2cnnn2)cc1- InChIKey
DNFUQGMGGZFYPL-UHFFFAOYSA-N- Molecular formula
- C8H6N4O2
- Average molar mass
- 190.16 g/mol
- Monoisotopic mass
- 190.04907543
Names & identifiers
- Preferred name
- 4-(1H-1,2,3,4-tetrazol-1-yl)benzoic acid
- IUPAC
- 4-(tetrazol-1-yl)benzoic acid
- English name
- 4-Tetrazol-1-yl-benzoic acid
- Molecular formula
- C8H6N4O2
- Molecular weight
- 190.16
Names & synonyms
4-(1H-1,2,3,4-Tetrazol-1-Yl)Benzoic AcidRefChem:510433825-423-54-Tetrazol-1-yl-benzoic acid78190-05-34-(1H-tetrazol-1-yl)benzoic acid4-(tetrazol-1-yl)benzoic acid4-(1H-Tetraazol-1-yl)benzoic acidMFCD005742464-(1,2,3,4-tetraazolyl)benzoic acidCambridge id 5238721CBDivE_008230
Show more names
AKOS BB-8761AKOS B021916AKOS BBS-00005269IFLAB-BB F0452-1360CHEMBRDG-BB 4004297ART-CHEM-BB B021916TIMTEC-BB SBB0002834-TETRAZOLYLBENZOIC ACID4-(1-tetrazolyl)benzoic acid
SCHEMBL1072252SCHEMBL8880692DTXSID403501324-(1H-tetrazol-1-yl)benzoicacidALBB-005631CCG-15954SBB000283STK386525
Database identifiers
- CAS
78190-05-3- PubChem CID
- 674161
- DTXSID
DTXSID40350132- EC Number
- 825-423-5
- Nikkaji
- J3.415.280B
Properties
Computed structural properties
- XLogP
- 0.6
- 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
- 215
Physicochemical properties
- Melting point
- 255 · 255-256°
- Boiling point
- 423.275 · 423.275±47.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.536 · 1.536±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 3.702 · 3.702±0.10(predicted)
- CAS DataBase Reference
- 78190 · 78190-05-3(CAS DataBase Reference)
- Symbol(GHS)
- 2 · GHS02,GHS07
- Signal word
- Danger
- Hazard statements
- 315 · H315-H319-H228
- Precautionary statements
- 240 · P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313
- 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 (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
- Danger
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- Xi
- hazard_class
- IRRITANT
- Hazard statements
- H315-H319-H228
- Precautionary statements
- P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313
Suppliers
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Related reactions
8 records
Compound notes
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