4-(Phenyl)thiosemicarbazid

Hydrazinecarbothioamide, N-phenyl-

HCID 730679CAS 5351-69-9

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Grundinformationen

Standard-SMILES: NNC(=S)Nc1ccccc1
InChIKey: KKIGUVBJOHCXSP-UHFFFAOYSA-N
Summenformel: C7H9N3S
Durchschnittliche Molmasse: 167,23 g/mol
Monoisotopische Masse: 167,05171829

Namen und Bezeichner

Bevorzugter Name: Hydrazinecarbothioamide, N-phenyl-
IUPAC: 1-amino-3-phenylthiourea
Lokaler Name: 4-(Phenyl)thiosemicarbazid
Englischer Name: 4-Phenyl-3-thiosemicarbazide
Summenformel: C7H9N3S
Molmasse: 167.23

Namen und Synonyme

N-Phenylhydrazinecarbothioamide4-Phenyl-3-thiosemicarbazide4-PHENYLTHIOSEMICARBAZIDEHydrazinecarbothioamide, N-phenyl-4-(Phenyl)thiosemicarbazideNSC 704EINECS 226-329-1NSC 58946DTXSID6063808AI3-007064-PHENYL,3-THIO-SEMICARBAZIDERefChem:147022

Weitere Namen anzeigen

usafek-5426AKOS B001502WLN: ZMYUS&MR4-PhenylthiosemicaTIMTEC-BB SBB0075384-PHENYL-3-THIOSEMIC4-phenyl-3-thio-semicarbazid

DTXCID3041453226-329-1InChI=1/C7H9N3S/c8-10-7(11)9-6-4-2-1-3-5-6/h1-5H,8H2,(H2,9,10,11KKIGUVBJOHCXSP-UHFFFAOYSA-NUSAF EK-5426USAF EL-455351-69-91-amino-3-phenylthiourea

Datenbank-Bezeichner

CAS: 5351-69-9
PubChem CID: 730679
DTXSID: DTXSID6063808
ChEMBL: CHEMBL4521724
UNII: RBH3R5JE2H
EC Number: 226-329-1
Nikkaji: J54.314D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,8
Polarare Oberfläche (TPSA): 82,2 Å²
H-Brücken-Donoren: 3
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 132

Physikochemische Eigenschaften

Schmelzpunkt: 138 · 138-140 °C (lit.)
Siedepunkt: 287.4 · 287.4±23.0 °C(Predicted)
Dichte: 1.196 · 1.1960 (rough estimate)
Brechungsindex: 1.55 · 1.5500 (estimate)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Löslichkeit: 50 mg/mL, · methanol: 50 mg/mL, clear
pka: 11.01 · 11.01±0.70(Predicted)
Aggregatzustand: powder to crystal
Farbe: White to Almost white
BRN: 608285 · 608285
InChI: InChI=1S/C7H9N3S/c8-10-7(11)9-6-4-2-1-3-5-6/h1-5H,8H2,(H2,9,10,11)
InChIKey: KKIGUVBJOHCXSP-UHFFFAOYSA-N
SMILES: N(C(NC1=CC=CC=C1)=S)N
CAS Datenbank: 5351 · 5351-69-9(CAS DataBase Reference)
EPA chemische Informationen: Hydrazinecarbothioamide, N-phenyl- (5351-69-9)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H300 (93.5%): Fatal if swallowed [Danger Acute toxicity, oral]

P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 5 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Regulatory InformationHydrazinecarbothioamide, N-phenyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 2 (93.5%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
ridadr: UN 2811 6.1/PG 2
hs_code: 29309090
RTECS-Nr.: VT4025000
risk_code: 25
hazard_code: T,Xi
hazard_note: Harmful
safety_code: 45
hazard_class: 6.1
packing_group: III
Speicherklasse: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
Hazard Classifications: Acute Tox. 2 Oral

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationHydrazinecarbothioamide, N-phenyl-: ACTIVE

Anwendungen

Verwenden4-Phenylthiosemicarbazide was used in the synthesis of amberlite XAD resins. It was also used in the synthesis of a series of thiosemicarbazones.