5-Phenyl-1H-tetrazol

5-Phenyl-1H-tetrazole

HCID 87425

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Grundinformationen

CAS: 18039-42-4
Standard-SMILES: c1ccc(-c2nn[nH]n2)cc1
InChIKey: MARUHZGHZWCEQU-UHFFFAOYSA-N
Summenformel: C7H6N4
Durchschnittliche Molmasse: 146,15 g/mol
Monoisotopische Masse: 146,05924619

Namen und Bezeichner

Bevorzugter Name: 5-Phenyl-1H-tetrazole
IUPAC: 5-phenyl-2H-tetrazole
Lokaler Name: 5-Phenyl-1H-tetrazol
Englischer Name: 5-Phenyltetrazole
Summenformel: C7H6N4
Molmasse: 146.15

Namen und Synonyme

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

Weitere Namen anzeigen

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

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

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,1
Polarare Oberfläche (TPSA): 54,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 122

Experimentelle und physikochemische Eigenschaften

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]

Physikochemische Eigenschaften

Schmelzpunkt: 216 °C · 216 °C (dec.)(lit.)
Siedepunkt: 255.75 °C · 255.75°C (rough estimate)
Dichte: 1.2955 · 1.2955 (rough estimate)
Brechungsindex: 1.653 · 1.6530 (estimate)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: DMSO, Methanol (Slightly)
Aggregatzustand: Crystalline Powder
pka: 4.28 · 4.28±0.10(Predicted)
Farbe: 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 Datenbank: 18039 · 18039-42-4(CAS DataBase Reference)
NIST chemische Informationen: 1 H-Tetrazole, · 1H-Tetrazole, 5-phenyl-(18039-42-4)
EPA chemische Informationen: 1 H-Tetrazole, · 1H-Tetrazole, 5-phenyl- (18039-42-4)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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.

Gefahrenhinweise

Regulatory Information · 3 Einträge

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%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
ridadr: UN 1325 4.1/PG III
hs_code: 29339900
RTECS-Nr.: XF7538750
risk_code: 22-44-11-36/37/38
Toxizität: mouse,LD50,oral,890mg/kg (890mg/kg),BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLDLUNGS, THORAX, OR RESPIRATION: DYSPNEA,National Technical Information Service. Vol. OTS0570992,
hazard_code: Xn,Xi,F
safety_code: 36-37/39-26-16
hazard_class: IRRITANT
packing_group: III
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 Oral

Chemie und Industrie

Verwendung und Herstellung

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

Anwendungen

Verwenden5-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.