1-Iodo-4-isocyanatobenzene

HCID 3399787

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Grundinformationen

CAS: 15845-62-2
Standard-SMILES: O=C=Nc1ccc(I)cc1
InChIKey: KVMKUTIUJGYHBA-UHFFFAOYSA-N
Summenformel: C7H4INO
Durchschnittliche Molmasse: 245,02 g/mol
Monoisotopische Masse: 244,93376175

Namen und Bezeichner

Bevorzugter Name: 1-Iodo-4-isocyanatobenzene
IUPAC: 1-iodo-4-isocyanatobenzene
Englischer Name: 4-Iodophenyl isocyanate
Summenformel: C7H4INO
Molmasse: 245.02

Namen und Synonyme

1-iodo-4-isocyanatobenzeneRefChem:433269627-308-34-Iodophenyl isocyanate15845-62-24-iodophenylisocyanateBenzene, 1-iodo-4-isocyanato-1-iodo-4-isocyanato-benzeneMFCD00013875p-iodophenylisocyanateSCHEMBL933204-Iodophenyl isocyanate 97%

Weitere Namen anzeigen

4-Iodophenyl isocyanate, 97%DTXSID60392135KVMKUTIUJGYHBA-UHFFFAOYSA-NGEO-03883AKOS005207128AS-59984DB-043388EN300-148306

Datenbank-Bezeichner

CAS: 15845-62-2
PubChem CID: 3399787
DTXSID: DTXSID60392135
EC Number: 627-308-3
Nikkaji: J2.053.276I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,6
Polarare Oberfläche (TPSA): 29,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 10
Formalladung: 0
Komplexität: 146

Physikochemische Eigenschaften

Schmelzpunkt: 44 · 44-48 °C(lit.)
Siedepunkt: 84 °C · 84°C 5mm
Dichte: 1.79 · 1.79±0.1 g/cm3(Predicted)
Flammpunkt: 230 °F · >230 °F
storage temp.: 2 · 2-8°C
Aggregatzustand: fused solid
Farbe: White
BRN: 2716151 · 2716151
InChI: 1S/C7H4INO/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
InChIKey: KVMKUTIUJGYHBA-UHFFFAOYSA-N
SMILES: Ic1ccc(cc1)N=C=O

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

wgk: 3
ridadr: 2811
hs_code: 2929100090
risk_code: 20/21/22-36/37/38
hazard_code: Xn
safety_code: 22-26-36
hazard_class: 6.1
packing_group: II
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden4-Iodophenyl isocyanate may be used in the preparation of:silicon-stereogenic silicon-bridged arylpyridinonesN-(4-iodophenyl)cholesteryl-3-carbamateN-(4-iodophenyl)pregnenolone-3-carbamate

Darstellung · 1 Eintrag

synthetischeTo a solution of triphosgene (3.0 g, 10 mmol) and triethylamine (2.02 g, 20 mmol) in dry benzene (30 mL), a solution of 4-iodoaniline (4.3 g, 20 mmol) in dry benzene (15 mL) was added over 20 min. During the course of the addition, the temperature of the reaction mixture was increased from ambient to reflux temperature. After refluxing for 3 h, the reaction mixture was filtered. The filtrate was concentrated to obtain a residue, which was subjected to distillation under reduced pressure to afford a colorless liquid. Yield 2.21 g (45.2%).