1H-Tetrazole, 5-chloro-1-phenyl-
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Basic information
- CAS
14210-25-4- Standard SMILES
Clc1nnnn1-c1ccccc1- InChIKey
DHELIGKVOGTMGF-UHFFFAOYSA-N- Molecular formula
- C7H5ClN4
- Average molar mass
- 180.59 g/mol
- Monoisotopic mass
- 180.0202739
Names & identifiers
- Preferred name
- 1H-Tetrazole, 5-chloro-1-phenyl-
- IUPAC
- 5-chloro-1-phenyltetrazole
- English name
- 5-Chloro-1-phenyl-1H-tetrazole
- Molecular formula
- C7H5ClN4
- Molecular weight
- 180.59
Names & synonyms
5-Chloro-1-phenyl-1H-tetrazole5-Chloro-1-phenyltetrazole1H-Tetrazole, 5-chloro-1-phenyl-5-Chloro-1-phenyl-1H-tetrazolEINECS 238-065-4AI3-61645DTXSID9065730RefChem:79970DTXCID2034625238-065-4DHELIGKVOGTMGF-UHFFFAOYSA-N14210-25-4
Show more names
RARECHEM AQ NN 0459Allisartan Isoproxil Impurity 475-Chloro-1-phenyl-1H-tetrazole >5-Chloro-1-phenyl-1H-tetrazole,97%5-Chloro-1-phenyl-1H-tetrazole, 98+%
5-Chloro-1-Phenyl-1H-1,2,3,4-TetrazoleMFCD000031285-chloro-1-phenyl-tetrazole5-Chloro-1-phenyl-1H-1,2,3,4-tetraazole1-phenyl-5-chlorotetrazole5-chloro-1-phenyl-1,2,3,4-tetraazole1-Phenyl-5-chlortetrazolN-phenyl-5-chlorotetrazole
Database identifiers
- CAS
14210-25-4- PubChem CID
- 84262
- DTXSID
DTXSID9065730- EC Number
- 238-065-4
- Nikkaji
- J269K
Properties
Computed structural propertiesFilling in
- XLogP
- 1.5
- Topological polar surface area
- 43.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 148
Physicochemical properties
- Melting point
- 120 · 120-123 °C (lit.)
- Boiling point
- 297.55 °C · 297.55°C (rough estimate)
- Density
- 1.3947 · 1.3947 (rough estimate)
- refractive index
- 1.611 · 1.6110 (estimate)
- storage temp.
- 30 °C · Store below +30°C.
- solubility
- 25 mg/mL, · dichloromethane: soluble25mg/mL, clear, colorless
- pka
- -0.27 · -0.27±0.10(Predicted)
- form
- solid
- Appearance
- White to yellow Solid
- BRN
- 139070 · 139070
- InChI
- 1S/C7H5ClN4/c8-7-9-10-11-12(7)6-4-2-1-3-5-6/h1-5H
- InChIKey
- DHELIGKVOGTMGF-UHFFFAOYSA-N
- SMILES
- Clc1nnnn1-c2ccccc2
- CAS DataBase Reference
- 14210 · 14210-25-4(CAS DataBase Reference)
- EPA Substance Registry System
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]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Regulatory Information
Chemical: 1H-Tetrazole, 5-chloro-1-phenyl-
1H-Tetrazole, 5-chloro-1-phenyl-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (97.8%)
Regulatory information
Regulatory Information
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1H-Tetrazole, 5-chloro-1-phenyl-: INACTIVE
Applications
Uses5-Chloro-1-phenyl-1H-tetrazole is used as a reactant in the preparation of biaryls via phosphine-catalyzed Suzuki-Miyaura coupling of aryl halides with arylboronic acids.
General Description5-Chloro-1-phenyl-1H-tetrazole reacts with 2-hydroxyacetophenone to yield 1-phenyl-1H-tetrazol-5-oxy linked compound.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
45 records
Compound notes
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