2-Thiophenecarbothioamide

HCID 737237CAS 20300-02-1

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: NC(=S)c1cccs1
InChIKey: HDXYHAPUCGQOBX-UHFFFAOYSA-N
Summenformel: C5H5NS2
Durchschnittliche Molmasse: 143,2 g/mol
Monoisotopische Masse: 142,98634151

Namen und Bezeichner

Bevorzugter Name: 2-Thiophenecarbothioamide
IUPAC: thiophene-2-carbothioamide
Englischer Name: Thiophene-2-thiocarboxamide
Summenformel: C5H5NS2
Molmasse: 143.23

Namen und Synonyme

thiophene-2-carbothioamide20300-02-12-ThiophenecarbothioamideDTXSID50353210RefChem:483768DTXCID60304273641-315-9thiophene-2-thiocarboxamideThiophen-2-carbothioamideMFCD00052890Thiophene-2-carbothioic acid amidethiophene-2-thioamide

Weitere Namen anzeigen

OTAVA-BB BB70203313112-Thiocarbamoylthiophene2-ThienylthiocarboxamideThiophen-2-thiocarboxamid2-Thiophenethiocarboxamide

(thien-2-yl)thiocarboxamidethiophen-2-carbothioic acid amideHMS1768N15Thiophene-2-carbothioamide, AldrichCPREN300-07295amino-2-thienylmethane-1-thioneSMV2-thiophe

Datenbank-Bezeichner

CAS: 20300-02-1
PubChem CID: 737237
DTXSID: DTXSID50353210
ChEMBL: CHEMBL2441348
EC Number: 641-315-9
Nikkaji: J526.384K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,3
Polarare Oberfläche (TPSA): 86,4 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 8
Formalladung: 0
Komplexität: 103

Physikochemische Eigenschaften

Schmelzpunkt: 106 °C · 106 °C
Siedepunkt: 260 ℃ · 260℃
Dichte: 1.357 · 1.357
Flammpunkt: 111 ℃ · 111℃
storage temp.: 2 · 2-8°C(protect from light)
Aggregatzustand: powder to crystal
pka: 12.56 · 12.56±0.29(Predicted)
Farbe: White to Yellow to Green
Wasserlöslichkeit: Insoluble in water.
BRN: 110159 · 110159
InChI: 1S/C5H5NS2/c6-5(7)4-2-1-3-8-4/h1-3H,(H2,6,7)
InChIKey: HDXYHAPUCGQOBX-UHFFFAOYSA-N
SMILES: NC(=S)c1cccs1
CAS Datenbank: 20300 · 20300-02-1(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H301 (75%): Toxic if swallowed [Danger Acute toxicity, oral]；H311 (16.7%): Toxic in contact with skin [Danger Acute toxicity, dermal]；H315 (75%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (75%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H331 (16.7%): Toxic if inhaled [Danger Acute toxicity, inhalation]；H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 12 reports by companies from 9 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.