2(3H)-Benzothiazolone, 6-nitro-

HCID 641571CAS 28620-12-4

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Grundinformationen

Standard-SMILES: O=c1[nH]c2ccc([N+](=O)[O-])cc2s1
InChIKey: QITPMSSAFSZYOP-UHFFFAOYSA-N
Summenformel: C7H4N2O3S
Durchschnittliche Molmasse: 196,19 g/mol
Monoisotopische Masse: 195,99426317

Namen und Bezeichner

Bevorzugter Name: 2(3H)-Benzothiazolone, 6-nitro-
IUPAC: 6-nitro-3H-1,3-benzothiazol-2-one
Englischer Name: 6-Nitro-2-benzothiazolinone
Summenformel: C7H4N2O3S
Molmasse: 196.18

Namen und Synonyme

28620-12-42(3H)-Benzothiazolone, 6-nitro-6-Nitro-2(3H)-benzothiazolone6-nitro-1,3-benzothiazol-2(3H)-oneDTXSID50182800RefChem:80470DTXCID50105291InChI=1/C7H4N2O3S/c10-7-8-5-2-1-4(9(11)12)3-6(5)13-7/h1-3H,(H,8,106-Nitro-2-benzothiazolinone6-nitrobenzo[d]thiazol-2(3H)-one6-nitro-3H-1,3-benzothiazol-2-one6-nitro-1,3-benzothiazol-2-ol

Weitere Namen anzeigen

6-Nitrobenzothiazolone6-NITRO-BENZOTHIAZOL-2-ONE6-nitrobenzothiazolin-2-one6-nitro-2H-benzothiazolinone2-Hydroxy-6-nitrobenzothiazol2(3H)-Benzothiazolone,6-nitro

MFCD00239350F1930-00186-nitrobenzothiazol-2-ol6-nitrobenzothiazol-2-one6-nitro-2,3-dihydro-1,3-benzothiazol-2-oneSCHEMBL30448452-Hydroxy-6-nitro-benzothiazol6-Nitro-3H-benzothiazol-2-one

Datenbank-Bezeichner

CAS: 28620-12-4
PubChem CID: 641571
DTXSID: DTXSID50182800
EC Number: 806-294-4
Nikkaji: J1.988.919J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,6
Polarare Oberfläche (TPSA): 100 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 0
Schwere Atome: 13
Formalladung: 0
Komplexität: 253

Physikochemische Eigenschaften

Schmelzpunkt: 246 °C · 246 °C (dec.) (lit.)
Dichte: 1.603 · 1.603±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: viscous liquid
pka: 8.78 · 8.78±0.20(Predicted)
InChI: 1S/C7H4N2O3S/c10-7-8-5-2-1-4(9(11)12)3-6(5)13-7/h1-3H,(H,8,10)
InChIKey: QITPMSSAFSZYOP-UHFFFAOYSA-N
SMILES: [O-][N+](=O)c1ccc2NC(=O)Sc2c1
CAS Datenbank: 28620 · 28620-12-4(CAS DataBase Reference)

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 39 reports by companies from 2 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.