CAS 18039-42-4 5-Phenyl-1H-tetrazole (HCID 87425)

Names & identifiers

Preferred name: 5-Phenyl-1H-tetrazole
IUPAC: 5-phenyl-2H-tetrazole
English name: 5-Phenyltetrazole
Molecular formula: C7H6N4
Molecular weight: 146.15

Names & synonyms

5-Phenyl-1H-tetrazole18039-42-45-Phenyl-2H-tetrazole5-Phenyltetrazole1H-Tetrazole, 5-phenyl-2H-Tetrazole, 5-phenyl-Expandex 5PTExpandex OX 5PTKempore 50XPT5-Phenyltetrazole (VAN)Tetrazole, 5-phenyl-DTXSID6044858

Show more names

phenyltetrazole5-PT1-Phenyl-1H-tetrazolema1623MA 1623expandex5ptAKOS B016094kempore50xpt

EINECS 241-950-8UNII-L66K25GN4VNSC 11138NSC-11138L66K25GN4V5-Phenyl(1H)tetrazoleDTXCID4024858RefChem:103385

Database identifiers

CAS: 18039-42-4
PubChem CID: 87425
DTXSID: DTXSID6044858
ChEMBL: CHEMBL39261
UNII: L66K25GN4V
EC Number: 241-950-8
Nikkaji: J111.262G

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 54.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 122

Experimental & physicochemical properties

LogP1.5

Solubility3.2 [ug/mL] (The mean of the results at pH 7.4)

Collision Cross Section127.7 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID6044858]

Physicochemical properties

Melting point: 216 °C · 216 °C (dec.)(lit.)
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.: Sealed in dry,Room Temperature
solubility: DMSO, Methanol (Slightly)
form: Crystalline Powder
pka: 4.28 · 4.28±0.10(Predicted)
color: White to almost white
InChI: InChI=1S/C7H6N4/c1-2-4-6(5-3-1)7-8-10-11-9-7/h1-5H,(H,8,9,10,11)
InChIKey: MARUHZGHZWCEQU-UHFFFAOYSA-N
SMILES: N1=C(C2=CC=CC=C2)N=NN1
CAS DataBase Reference: 18039 · 18039-42-4(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 66 K25GN4V · L66K25GN4V
NIST Chemistry Reference: 1 H-Tetrazole, · 1H-Tetrazole, 5-phenyl-(18039-42-4)
EPA Substance Registry System: 1 H-Tetrazole, · 1H-Tetrazole, 5-phenyl- (18039-42-4)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 280 h-P305+P351+P338 · P280h-P305+P351+P338
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn,Xi,F
Risk Statements: 22 · 22-44-11-36/37/38
Safety Statements: 36 · 36-37/39-26-16
RIDADR: 1325 · UN 1325 4.1/PG III
WGK Germany: 3 · 3
RTECS: 7538750 · XF7538750
TSCA: TSCA listed
HazardClass: IRRITANT
PackingGroup: III
HS Code: 29339900 · 29339900
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral
Toxicity: 50 · mouse,LD50,oral,890mg/kg (890mg/kg),BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLDLUNGS, THORAX, OR RESPIRATION: DYSPNEA,National Technical Information Service. Vol. OTS0570992,
REACH Registrations: Active
Limited Quantities: 5 Kg · 5.0 Kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (99.4%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 160 reports by companies from 8 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory Information · 3 items

Chemical: 1H-Tetrazole, 5-phenyl-

Status: Active Update: 23-02-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22464

1H-Tetrazole, 5-phenyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (99.4%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
tsca: TSCA listed
rtecs: XF7538750
ridadr: UN 1325 4.1/PG III
hs_code: 29339900
Toxicity: mouse,LD50,oral,890mg/kg (890mg/kg),BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLDLUNGS, THORAX, OR RESPIRATION: DYSPNEA,National Technical Information Service. Vol. OTS0570992,
risk_code: 22-44-11-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,Xi,F
safety_code: 36-37/39-26-16
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
packing_group: III
Hazard statements: H302-H315-H319-H335
Limited Quantities: 5.0 Kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
REACH Registrations: Active
Hazard Classifications: Acute Tox. 4 Oral
Precautionary statements: P280h-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing Information2H-Tetrazole, 5-phenyl-: ACTIVE

Applications · 3 items

Uses5-Phenyl-1H-tetrazole can be used as an etching solution composing metal wire layer to improve the production efficiency of panel manufacturing and cost reduction.

Uses5-Phenyl-1H-tetrazole may be used as ligand in the solvothermal synthesis of 3D polyoxometalate-based silver coordination polymers. It was used in the synthesis of 5-phenyltetrazolate organolanthanide complexes. It was used to investigate the corrosion inhibition of copper in salt water.

General DescriptionNucleophilic substitution reactions on 1,4-dimethoxybenzene and 1,3,5-trimethoxybenzene by the anions of 5-phenyl-1H-tetrazole has been investigated by paired electrosynthesis.