5-(4-Methylphenyl)-1H-tetrazole
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Basic information
- CAS
24994-04-5- Standard SMILES
Cc1ccc(-c2nn[nH]n2)cc1- InChIKey
BCCJIAZPYBJASR-UHFFFAOYSA-N- Molecular formula
- C8H8N4
- Average molar mass
- 160.18 g/mol
- Monoisotopic mass
- 160.07489627
Overview
5-(4-methylphenyl)-2H-tetrazole is a member of tetrazoles.
Names & identifiers
- Preferred name
- 5-(4-Methylphenyl)-1H-tetrazole
- IUPAC
- 5-(4-methylphenyl)-2H-tetrazole
- English name
- 5-(4-Methylphenyl)-1H-tetrazole
- Molecular formula
- C8H8N4
- Molecular weight
- 160.18
Names & synonyms
5-(4-Methylphenyl)-1H-tetrazoleDTXSID70301238RefChem:530461DTXCID70252372607-480-624994-04-55-(p-Tolyl)-1H-tetrazole5-(4-methylphenyl)-2H-tetrazole5-p-Tolyl-1H-tetrazole5-(4-methylphenyl)-2H-1,2,3,4-tetrazole5-(4-methylphenyl)-2H-1,2,3,4-tetraazole2H-Tetrazole, 5-(4-methylphenyl)-
Show more names
4-tetrazoleBUTTPARK 21\02-62TIMTEC-BB SBB0001305-P-TOLYL-2H-TETRAZOLE5-(4-Methylphenyl)-2H-15-(4-TOLYL)-1H-TETRAZOLE5-P-METHYLPHENYL-1H-TETRAZOLE5-(4-Methylphenyl)-1H-tetrazol
MFCD013181645-p-tolyl tetrazoleCHEBI:116179HMS2383J195-(4-methylphenyl)tetrazoleAKOS000296813AC-7603IDI1_016653
Database identifiers
- CAS
24994-04-5- PubChem CID
- 285164
- DTXSID
DTXSID70301238- ChEMBL
CHEMBL1567531- ChEBI
CHEBI:116179- EC Number
- 607-480-6
- Nikkaji
- J398.052I
Properties
Computed structural propertiesFilling in
- XLogP
- 1.5
- Topological polar surface area
- 54.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 142
Physicochemical properties
- Melting point
- 250 · 250-253 °C(lit.)
- Boiling point
- 260 °C · 260°C
- Density
- 1.241 · 1.241±0.06 g/cm3(Predicted)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- solubility
- soluble in Dimethylformamide
- form
- powder to crystal
- pka
- 4.44 · 4.44±0.10(Predicted)
- color
- White to Almost white
- BRN
- 131226 · 131226
- InChI
- InChI=1S/C8H8N4/c1-6-2-4-7(5-3-6)8-9-11-12-10-8/h2-5H,1H3,(H,9,10,11,12)
- InChIKey
- BCCJIAZPYBJASR-UHFFFAOYSA-N
- SMILES
- N1=C(C2=CC=C(C)C=C2)N=NN1
- CAS DataBase Reference
- 24994 · 24994-04-5(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- wgk
- 3
- hs_code
- 2933998090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- hazard_class
- IRRITANT
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P280a-P304+P340-P405-P501a-P261-P305+P351+P338
Chemistry & industry
Applications
Uses5-(4-Methylphenyl)-1H-tetrazole is used in cephalosporin side chain.
Upstream & downstream products
Downstream products
Additional notes
DefinitionChEBI: 5-(4-methylphenyl)-2H-tetrazole is a member of tetrazoles.
Related reactions
6 records
Compound notes
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