1H-Tetrazole, 5-chloro-1-phenyl- (HCID 84262)

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 properties

XLogP: 1.5
Topological polar surface area: 43.6 Å²
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: 1 H-Tetrazole, · 1H-Tetrazole, 5-chloro-1-phenyl- (14210-25-4)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02,GHS07
Signal word: Warning
Hazard statements: 228 · H228-H315-H319-H335
Precautionary statements: 210 · P210-P261-P280-P305+P351+P338-P405-P501a
PPE: 3 · Eyeshields, Gloves, type P3 (EN 143) respirator cartridges
Hazard Codes: F,Xi
Risk Statements: 11 · 11-36/37/38
Safety Statements: 16 · 16-26-36
RIDADR: 1325 · UN 1325 4.1/PG 2
WGK Germany: 3 · 3
TSCA: TSCA listed
HazardClass: 4.1 · 4.1
PackingGroup: III
HS Code: 29339990 · 29339990
Storage Class: 13 · 13 - Non Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 5 items

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 · 2 items

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 · 2 items

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

Safety data

PPE: Eyeshields, Gloves, type P3 (EN 143) respirator cartridges
wgk: 3
tsca: TSCA listed
ridadr: UN 1325 4.1/PG 2
hs_code: 29339990
risk_code: 11-36/37/38
Signal word: Warning
Symbol(GHS): GHS02,GHS07
hazard_code: F,Xi
safety_code: 16-26-36
hazard_class: 4.1
Storage Class: 13 - Non Combustible Solids
packing_group: III
Hazard statements: H228-H315-H319-H335
Precautionary statements: P210-P261-P280-P305+P351+P338-P405-P501a

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.