Methyl 4-iodo-3-nitrobenzoate

HCID 297884

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Grundinformationen

CAS: 89976-27-2
Standard-SMILES: COC(=O)c1ccc(I)c([N+](=O)[O-])c1
InChIKey: SCMBIQRYVKITCY-UHFFFAOYSA-N
Summenformel: C8H6INO4
Durchschnittliche Molmasse: 307,04 g/mol
Monoisotopische Masse: 306,93416

Namen und Bezeichner

Bevorzugter Name: Methyl 4-iodo-3-nitrobenzoate
IUPAC: methyl 4-iodo-3-nitrobenzoate
Englischer Name: Methyl 4-iodo-3-nitrobenzoate
Summenformel: C8H6INO4
Molmasse: 307.04

Namen und Synonyme

methyl 4-iodo-3-nitrobenzoateDTXSID50305133RefChem:816487DTXCID20256264677-275-489976-27-2MFCD08064223methyl 4-iodo-3-nitro-benzoateMETHYL4-IODO-3-NITROBENZOATE4-Iodo-3-nitrobenzoic acid methyl esterBenzoic acid, 4-iodo-3-nitro-, methyl esterNSC169203

Weitere Namen anzeigen

Methyl-4-iodo-3-nitrobenzoate SynonyMs 4-Iodo-3-Nitrobenzoic Acid Methyl Ester

SCHEMBL14172654-iodo-3-nitro benzo4-iodo-3-nitro benzoic methyl esterAKOS009462780CS-W019526NSC-1692034-iodo-3-nitro-benzoic acid methyl esterAS-20096

Datenbank-Bezeichner

CAS: 89976-27-2
PubChem CID: 297884
DTXSID: DTXSID50305133
EC Number: 677-275-4
Nikkaji: J851.939K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,3
Polarare Oberfläche (TPSA): 72,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 14
Formalladung: 0
Komplexität: 240

Physikochemische Eigenschaften

Schmelzpunkt: 103 · 103-105°C
Siedepunkt: 360.1 · 360.1±32.0 °C(Predicted)
Dichte: 1.904 · 1.904±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C(protect from light)
Wasserlöslichkeit: 10 mg/0.5mL · Soluble in DCM 10mg/0.5mL. Insoluble in water.

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 5 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.