3-Amino-5-nitrobenzisothiazole

HCID 158638

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Grundinformationen

CAS: 84387-89-3
Standard-SMILES: Nc1nsc2ccc([N+](=O)[O-])cc12
InChIKey: LDTCWISGJYTXDC-UHFFFAOYSA-N
Summenformel: C7H5N3O2S
Durchschnittliche Molmasse: 195,2 g/mol
Monoisotopische Masse: 195,01024758

Namen und Bezeichner

Bevorzugter Name: 3-Amino-5-nitrobenzisothiazole
IUPAC: 5-nitro-1,2-benzothiazol-3-amine
Englischer Name: 3-Amino-5-nitrobenzoisothiazole
Summenformel: C7H5N3O2S
Molmasse: 195.2

Namen und Synonyme

84987-89-33-Amino-5-nitrobenzisothiazoleRefChem:497429624-843-484387-89-35-Nitrobenzo[d]isothiazol-3-amine3-Amino-5-nitrobenzoisothiazole5-nitro-1,2-benzothiazol-3-amine3-Amino-5-nitrobenz[d]isothiazole5-nitro-1,2-benzisothiazol-3-amineMFCD002708281,2-Benzisothiazol-3-amine, 5-nitro-

Weitere Namen anzeigen

3-Amino-5-nitrobenz[d<3-AMINO-5-NITRO-1,2-BENZISOTHIAZOLE3-AMINO-5-NITROBENZOISOTHIAZOLE 95%3-Amino-5-nitrobenzoisothiazole,95%5-Nitro-1,2-benzoisothiazole-3-amine

5-nitrobenzo[d]isothiazole-3-ylamine3-amino-5-nitrobenzo(2,1)isothiazoleSCHEMBL2169313-amino-5-nitrobenzoisothiazolSCHEMBL5802273LDTCWISGJYTXDC-UHFFFAOYSA-N5-nitrobenzo[d]isothiazol-3-ylamineCCG-52645

Datenbank-Bezeichner

CAS: 84387-89-3、84987-89-3
PubChem CID: 158638
DTXSID: DTXSID90233360
EC Number: 617-562-3、624-843-4
Nikkaji: J404.182H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,8
Polarare Oberfläche (TPSA): 113 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 0
Schwere Atome: 13
Formalladung: 0
Komplexität: 220

Physikochemische Eigenschaften

Schmelzpunkt: 250 °C · 250 °C (dec.) (lit.)
Siedepunkt: 316.5 · 316.5±24.0 °C(Predicted)
Dichte: 1.4666 · 1.4666 (rough estimate)
Brechungsindex: 1.674 · 1.6740 (estimate)
storage temp.: 2 · 2-8°C
Aggregatzustand: powder to crystal
pka: 5.13 · 5.13±0.50(Predicted)
Farbe: Light yellow to Brown
InChI: 1S/C7H5N3O2S/c8-7-5-3-4(10(11)12)1-2-6(5)13-9-7/h1-3H,(H2,8,9)
InChIKey: LDTCWISGJYTXDC-UHFFFAOYSA-N
SMILES: Nc1nsc2ccc(cc12)[N+]([O-])=O

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 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 38 reports by companies from 1 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.