CAS 876343-38-3 5-nitro-2,3-dihydro-1H-isoindol-1-one (HCID 14005625)

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Grundinformationen

CAS: 876343-38-3
Standard-SMILES: O=C1NCc2cc([N+](=O)[O-])ccc21
InChIKey: CZXUANYPXDFFOG-UHFFFAOYSA-N
Summenformel: C8H6N2O3
Durchschnittliche Molmasse: 178,14 g/mol
Monoisotopische Masse: 178,03784206

Namen und Bezeichner

Bevorzugter Name: 5-nitro-2,3-dihydro-1H-isoindol-1-one
IUPAC: 5-nitro-2,3-dihydroisoindol-1-one
Englischer Name: 5-Nitroisoindolin-1-one
Summenformel: C8H6N2O3
Molmasse: 178.14

Namen und Synonyme

876343-38-35-NITRO-2,3-DIHYDRO-1H-ISOINDOL-1-ONEDTXSID70554126RefChem:304376DTXCID70504909806-850-65-NITROISOINDOLIN-1-ONE5-NITRO-2,3-DIHYDROISOINDOL-1-ONEMFCD100008275-Nitro-1-isoindolinone5-Nitro-2,3-dihydro-isoindol-1-oneSCHEMBL1163250

Weitere Namen anzeigen

1H-Isoindol-1-one, 2,3-dihydro-5-nitro-

2,3-Dihydro-5-nitro-1H-isoindol-1-oneCZXUANYCZXUANYPXDFFOG-UHFFFAOYSA-NBKB34338AKOS006303550CS-W006401PB28119SS-6036

Datenbank-Bezeichner

CAS: 876343-38-3
PubChem CID: 14005625
DTXSID: DTXSID70554126
EC Number: 806-850-6

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,6
Polarare Oberfläche (TPSA): 74,9 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 13
Formalladung: 0
Komplexität: 248

Physikochemische Eigenschaften

Siedepunkt: 505.8 · 505.8±50.0 °C(Predicted)
Dichte: 1.449 · 1.449±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 12.36 · 12.36±0.20(Predicted)
InChI: InChI=1S/C8H6N2O3/c11-8-7-2-1-6(10(12)13)3-5(7)4-9-8/h1-3H,4H2,(H,9,11)
InChIKey: CZXUANYPXDFFOG-UHFFFAOYSA-N
SMILES: C1(=O)C2=C(C=C([N+]([O-])=O)C=C2)CN1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

Aggregated GHS information provided per 2 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.