1-Phenyl-1H-tetrazole
Basic information
- CAS
5378-52-9- Standard SMILES
c1ccc(-n2cnnn2)cc1- InChIKey
IYPXPGSELZFFMI-UHFFFAOYSA-N- Molecular formula
- C7H6N4
- Average molar mass
- 146.15 g/mol
- Monoisotopic mass
- 146.05924621
Names & identifiers
- Preferred name
- 1-Phenyl-1H-tetrazole
- IUPAC
- 1-phenyltetrazole
- English name
- 5-PHENYL-1H-TETRAZOLE
- Molecular formula
- C7H6N4
- Molecular weight
- 146.15
Names & synonyms
1-Phenyl-1H-tetrazole1-Phenyltetrazole1H-Tetrazole, 1-phenyl-DTXSID6046765UNII-0LCC44M8Y90LCC44M8Y9DTXCID4026765RefChem:76937IYPXPGSELZFFMI-UHFFFAOYSA-N5378-52-9MFCD00463625NCGC00168346-01
Show more names
-1,2,3,4-tetrazoLCefoperazone Impurity 521-phenyl-1,2,3,4-tetrazole
1-Phenyl-1H-tetraazole #SCHEMBL184324SCHEMBL247994SCHEMBL342739SCHEMBL392764SCHEMBL633199CHEMBL31860081-phenyl-1,2,3,4-tetraazole
Database identifiers
- CAS
5378-52-9- PubChem CID
- 138477
- DTXSID
DTXSID6046765- ChEMBL
CHEMBL3186008- UNII
- 0LCC44M8Y9
- Nikkaji
- J127.270E
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 43.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 122
Experimental & physicochemical properties
SpringerMaterials Properties15N nuclear magnetic resonance spectrum
LogP1.09
Physicochemical properties
- Melting point
- 66 °C · 66 °C
- Boiling point
- 255.75 °C · 255.75°C (rough estimate)
- Density
- 1.2955 · 1.2955 (rough estimate)
- refractive index
- 1.653 · 1.6530 (estimate)
- storage temp.
- 2 · 2-8°C
- pka
- 0.44 · 0.44±0.10(Predicted)
- FDA UNII
- 0 LCC44M8Y9 · 0LCC44M8Y9
- 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
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS07
- 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
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Compound notes
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