4-(4-Hydroxy-3-iodophenyl)benzonitrile

HCID 10358676

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Grundinformationen

CAS: 460746-47-8
Standard-SMILES: N#Cc1ccc(-c2ccc(O)c(I)c2)cc1
InChIKey: GGJLASJZXUIMAG-UHFFFAOYSA-N
Summenformel: C13H8INO
Durchschnittliche Molmasse: 321,11 g/mol
Monoisotopische Masse: 320,96506

Namen und Bezeichner

Bevorzugter Name: 4-(4-Hydroxy-3-iodophenyl)benzonitrile
IUPAC: 4-(4-hydroxy-3-iodophenyl)benzonitrile
Englischer Name: 4'-HYDROXY-3'-IODO-BIPHENYL-4-CARBONITRILE
Summenformel: C13H8INO
Molmasse: 321.11

Namen und Synonyme

4-(4-hydroxy-3-iodophenyl)benzonitrile4'-hydroxy-3'-iodo[1,1'-biphenyl]-4-carbonitrile4'-Hydroxy-3'-iodo(1,1'-biphenyl)-4-carbonitrileRefChem:514255696-505-4460746-47-84'-Hydroxy-3'-iodo-biphenyl-4-carbonitrile4'-Hydroxy-3'-iodo-[1,1'-biphenyl]-4-carbonitrileMFCD06796628C13H8INO4'-Hydroxy-3'-iodobiphenyl-4-carbonitrileGKG9HJB8MU

Weitere Namen anzeigen

contains Diiodide (H005080))4'-Hydroxy-3'-iodo-biphenyl-5-carbonitrile'-Hydroxy-3'-iodo[1,1'-biphenyl]-4-carbonitrile[1,1'-Biphenyl]-4-carbonitrile, 4'-hydroxy-3'-iodo-4'-Hydroxy-3'-iodobiphenyl-4-carbonitrile (Technical Grade4′-Hydroxy-3′-iodo-biphenyl-4-carbonitrile, CAS 460746-47-8

SCHEMBL2785702DTXSID90438712GGJLASJZXUIMAG-UHFFFAOYSA-NAKOS015962778AC-9294SS-4452SY2388584'-Hydroxy-3'-iodo-4-biphenylcarbonitrile

Datenbank-Bezeichner

CAS: 460746-47-8
PubChem CID: 10358676
DTXSID: DTXSID90438712
UNII: GKG9HJB8MU
EC Number: 696-505-4
Nikkaji: J2.316.289J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,6
Polarare Oberfläche (TPSA): 44 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 16
Formalladung: 0
Komplexität: 277

Physikochemische Eigenschaften

Schmelzpunkt: 166 · 166-167℃
Siedepunkt: 392.9 · 392.9±37.0 °C(Predicted)
Dichte: 1.81 · 1.81
storage temp.: 2 · 2-8°C(protect from light)
pka: 8.03 · 8.03±0.31(Predicted)
InChI: InChI=1S/C13H8INO/c14-12-7-11(5-6-13(12)16)10-3-1-9(8-15)2-4-10/h1-7,16H
InChIKey: GGJLASJZXUIMAG-UHFFFAOYSA-N
SMILES: C1(C2=CC=C(O)C(I)=C2)=CC=C(C#N)C=C1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (100%)；Acute Tox. 4 (100%)

Sicherheitsdaten

hs_code: 2926907090

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden4''-Hydroxy-3''-iodobiphenyl-4-carbonitrile is the major component of the byproduct in the synthesis of 4''-Hydroxy-3'',5''-diiodo-[1,1''-biphenyl]-4-carbonitrile (H005080), which is a useful building block compound, and has been used in the preparation of plasminogen activator inhibitor antagonists.