2-Amino-6-benzothiazolylthiocyanat

2-Amino-6-thiocyanato-1,3-benzothiazole

HCID 81600CAS 7170-77-6

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Grundinformationen

Standard-SMILES: N#CSc1ccc2nc(N)sc2c1
InChIKey: FVNSRFMQXKMHTQ-UHFFFAOYSA-N
Summenformel: C8H5N3S2
Durchschnittliche Molmasse: 207,3 g/mol
Monoisotopische Masse: 206,99248952

Namen und Bezeichner

Bevorzugter Name: 2-Amino-6-thiocyanato-1,3-benzothiazole
IUPAC: (2-amino-1,3-benzothiazol-6-yl) thiocyanate
Lokaler Name: 2-Amino-6-benzothiazolylthiocyanat
Englischer Name: 2-Amino-6-thiocyanobenzothiazole
Summenformel: C8H5N3S2
Molmasse: 207.28

Namen und Synonyme

7170-77-6Thiocyanic acid, 2-amino-6-benzothiazolyl ester2-Amino-6-thiocyanatobenzothiazoleXTH8LS4QYK2-Amino-6-benzothiazolyl thiocyanateEINECS 230-524-7NSC 327380NSC-3273802-Amino-6-thiocyanato-1,3-benzothiazoleDTXSID1064584RefChem:464815DTXCID4047098

Weitere Namen anzeigen

Tcabtho(2-azanyl-1,3-benzothiazol-6-yl) thiocyanatethiocyanicacid,2-amino-6-benzothiazolylesterthiocyanic acid (2-amino-1,3-benzothiazol-6-yl) ester

230-524-76-Thiocyanatobenzo[d]thiazol-2-amine2-Amino-6-thiocyanobenzothiazole(2-amino-1,3-benzothiazol-6-yl) thiocyanate2-amino-1,3-benzothiazol-6-yl thiocyanateMFCD00043999[(2-amino-1,3-benzothiazol-6-yl)sulfanyl]formonitrileNSC327380

Datenbank-Bezeichner

CAS: 7170-77-6
PubChem CID: 81600
DTXSID: DTXSID1064584
UNII: XTH8LS4QYK
EC Number: 230-524-7
Nikkaji: J40.179J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,6
Polarare Oberfläche (TPSA): 116 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 1
Schwere Atome: 13
Formalladung: 0
Komplexität: 237

Physikochemische Eigenschaften

Schmelzpunkt: 194 · 194-197 °C (lit.)
Siedepunkt: 435.9 · 435.9±37.0 °C(Predicted)
Dichte: 1.53 · 1.53±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
pka: 2.82 · 2.82±0.10(Predicted)
InChI: InChI=1S/C8H5N3S2/c9-4-12-5-1-2-6-7(3-5)13-8(10)11-6/h1-3H,(H2,10,11)
InChIKey: FVNSRFMQXKMHTQ-UHFFFAOYSA-N
SMILES: S(C1C=C2SC(N)=NC2=CC=1)C#N
CAS Datenbank: 7170 · 7170-77-6(CAS DataBase Reference)
EPA chemische Informationen: 2 · Thiocyanic acid, 2-amino-6-benzothiazolyl ester (7170-77-6)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

Aggregated GHS information provided per 41 reports by companies from 4 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.