1-Phenyl-5-mercaptotetrazole (HCID 690730)

Überblick

1-Phenyl-5-mercaptotetrazole is a member of tetrazoles.

Namen und Bezeichner

Bevorzugter Name: 1-Phenyl-5-mercaptotetrazole
IUPAC: 1-phenyl-2H-tetrazole-5-thione
Lokaler Name: 1-Phenyltetrazol-5-thiol
Englischer Name: 1-Phenyltetrazole-5-thiol
Summenformel: C7H6N4S
Molmasse: 178.21

Namen und Synonyme

86-93-11-Phenyltetrazole-5-thiol1-Phenyl-5-mercaptotetrazoleMercaptophenyltetrazolePhenylmercaptotetrazole1-Phenyltetrazole-thiol1H-Tetrazole-5-thiol, 1-phenyl-2-Tetrazoline-5-thione, 1-phenyl-5H-Tetrazole-5-thione, 1,2-dihydro-1-phenyl-1PI3BD9U68DTXSID1052589RefChem:435658

Weitere Namen anzeigen

PMT1-PHENYL-5-MERCAPTO-1,2,3,4-TETRAZOLE1-PHENYL-5-MERCAPTO-1H-TETRAZOLE1H-Phenyltetrazole-5-thiol1-Phenyl-1H-tetrazol-5-thiolPhenyl-5-Mercapto-1H-Tetrazole

DTXCID2031162201-710-51-Phenyl-1H-tetrazole-5-thiol5-Mercapto-1-phenyltetrazole1-Phenyltetrazoline-5-thione1-phenyl-2H-tetrazole-5-thione5-Mercapto-1-phenyl-1H-tetrazole1-Phenyl-5-tetrazolethione

Datenbank-Bezeichner

CAS: 86-93-1
PubChem CID: 690730
DTXSID: DTXSID1052589
ChEMBL: CHEMBL226652
ChEBI: CHEBI:79916
UNII: 1PI3BD9U68
EC Number: 201-710-5
Nikkaji: J39.092E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,8
Polarare Oberfläche (TPSA): 72,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 12
Formalladung: 0
Komplexität: 209

Experimentelle und physikochemische Eigenschaften

Chemical ClassesNitrogen Compounds -> Other Nitrogen Rings

Physical DescriptionWhite odorless crystalline powder; [Alfa Aesar MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 145 °C · 145 °C (dec.)(lit.)
Siedepunkt: 342 °C · 342°C (rough estimate)
Dichte: 1.3046 · 1.3046 (rough estimate)
Brechungsindex: 1.55 · 1.5500 (estimate)
Flammpunkt: 138 °C · 138°C
storage temp.: 15 °C · Store at +15°C to +25°C.
Löslichkeit: 5 %, · ethanol: soluble5%, clear, colorless to faintly yellow
pka: -3.85 · -3.85±0.20(Predicted)
Aggregatzustand: Solid
Farbe: White to Off-White
PH: 3 · 3-5 (H2O, 20℃)suspension
Wasserlöslichkeit: 5 % · Soluble in 5% ethanol, water (partly), acetone, chloroform, and methanol.
BRN: 139068 · 139068
InChI: 1S/C7H6N4S/c12-7-8-9-10-11(7)6-4-2-1-3-5-6/h1-5H,(H,8,10,12)
InChIKey: GGZHVNZHFYCSEV-UHFFFAOYSA-N
SMILES: Sc1nnnn1-c2ccccc2
CAS Datenbank: 86 · 86-93-1(CAS DataBase Reference)
NIST chemische Informationen: 1 H-tetrazole-5-thiol, · 1H-tetrazole-5-thiol, 1-phenyl-(86-93-1)
EPA chemische Informationen: 5 H-Tetrazole-5-thione, · 5H-Tetrazole-5-thione, 1,2-dihydro-1-phenyl- (86-93-1)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 1.2% (1 of 84) of reports.

Danger

H228 (96.4%): Flammable solid [Danger Flammable solids]

P210, P240, P241, P261, P264, P264+P265, P270, P272, P273, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P333+P317, P337+P317, P362+P364, P370+P378, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 84 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 3 Einträge

Chemical: 5H-Tetrazole-5-thione, 1,2-dihydro-1-phenyl-

REACH registered substance: 1-phenyltetrazole-5-thiol (EC: 201-710-5)

5H-Tetrazole-5-thione, 1,2-dihydro-1-phenyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazards SummaryMay cause irritation; [Alfa Aesar MSDS] See 3-Amino-5-mercapto-1,2,4-triazole.

Hazard Classes and CategoriesFlam. Sol. 1 (96.4%)

Sicherheitsdaten

F: 4.10
wgk: 1
tsca: TSCA listed
ridadr: UN 1325 4.1/PG 2
hs_code: 29339990
RTECS-Nr.: XF7700000
risk_code: 5-22-2017/5/22
hazard_code: Xn,F
hazard_note: Flammable
safety_code: 22-24/25
hazard_class: 4.1
packing_group: III
Speicherklasse: 4.1A - Other explosive hazardous materials
Hazard Classifications: Aquatic Chronic 4Eye Irrit. 2Flam. Sol. 1Skin Sens. 1

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing Information5H-Tetrazole-5-thione, 1,2-dihydro-1-phenyl-: ACTIVE

Anwendungen

Verwenden1-Phenyl-1H-tetrazole-5-thiol is used as a corrosion inhibitor and as a reagent in the synthesis of Microcarpalide, a microfilament disrupting agent that is weakly cytotoxic to mammalian cells.

Vor- und nachgelagerte Produkte

Vorgelagerte Rohstoffe

Natriumazid Phenylisothiocyanat S,S-Bis(1-phenyl-1H-tetrazol-5-yl)dithiocarbonat Chlorzoxazon 1H-Tetrazole, 5-bromo-1-phenyl-5-ANILINO-1,2,3,4-THIATRIAZOLE N-METHYL-2-DIMETHYLAMINOACETOHYDROXAMIC ACID 4-(Phenyl)thiosemicarbazid 5-Chlor-1-phenyl-1H-tetrazol 2-Amino-4-chlorphenol Anilin

Nachgelagerte Produkte

Cefazolin Cefoperazon Natrium-(6R-trans)-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-7-(1H-tetrazol-1-ylacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-carboxylat 2-Benzoxazolinon 2,3-Dihydropyrido[2,3-d][1,3]oxazol-2-one 2-Hydroxybenzimidazol Benzothiazol-2(3H)-on 1,4-Benzenediol, 2-[(1-phenyl-1H-tetrazol-5-yl)thio]-

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