4-Iodophenylisothiocyanate

HCID 74938CAS 2059-76-9

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Grundinformationen

Standard-SMILES: S=C=Nc1ccc(I)cc1
InChIKey: SNLGBRZZFRSXHA-UHFFFAOYSA-N
Summenformel: C7H4INS
Durchschnittliche Molmasse: 261,08 g/mol
Monoisotopische Masse: 260,91092

Namen und Bezeichner

Bevorzugter Name: 4-Iodophenylisothiocyanate
IUPAC: 1-iodo-4-isothiocyanatobenzene
Englischer Name: 4-Iodophenyl isothiocyanate
Summenformel: C7H4INS
Molmasse: 261.08

Namen und Synonyme

2059-76-94-IodophenylisothiocyanateBENZENE, 1-IODO-4-ISOTHIOCYANATO-4-IpitcWDF6UL9NHMNSC-1292624-iodophenyl-isothiocyanateDTXSID70174601RefChem:524263DTXCID90970924-Iodophenyl isothiocyanate1-Iodo-4-isothiocyanatobenzene

Weitere Namen anzeigen

-IODOPHENYL ISOTHIOCYANATE4-Iodophenyl isothiocyate, 98%

1-iodo-4-isothiocyanato-benzeneMFCD00041091UNII-WDF6UL9NHMNSC 129262p-iodophenyl-isothiocya4-iodobenzenisothiocyanatep-iodophenyl-isothiocyanateSCHEMBL444707

Datenbank-Bezeichner

CAS: 2059-76-9
PubChem CID: 74938
DTXSID: DTXSID70174601
UNII: WDF6UL9NHM
EC Number: 627-278-1
Nikkaji: J1.605.667G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 4,2
Polarare Oberfläche (TPSA): 44,5 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 10
Formalladung: 0
Komplexität: 146

Physikochemische Eigenschaften

Schmelzpunkt: 70 · 70-76 °C(lit.)
Siedepunkt: 299.5 · 299.5±23.0 °C(Predicted)
Dichte: 1.8 · 1.8000 (rough estimate)
Brechungsindex: 1.673 · 1.6730 (estimate)
Wasserlöslichkeit: 23.5 mg/L · 23.5mg/L(25 ºC)
BRN: 2412143 · 2412143
InChI: InChI=1S/C7H4INS/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
InChIKey: SNLGBRZZFRSXHA-UHFFFAOYSA-N
SMILES: C1(I)=CC=C(N=C=S)C=C1
CAS Datenbank: 2059 · 2059-76-9(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H314 (10.9%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H315 (89.1%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (89.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (91.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 6 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.