4-Iodo-3-methylbenzoic acid

HCID 1517322CAS 52107-87-6

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Grundinformationen

Standard-SMILES: Cc1cc(C(=O)O)ccc1I
InChIKey: DKMIWBBIVNNAMG-UHFFFAOYSA-N
Summenformel: C8H7IO2
Durchschnittliche Molmasse: 262,04 g/mol
Monoisotopische Masse: 261,94908

Namen und Bezeichner

Bevorzugter Name: 4-Iodo-3-methylbenzoic acid
IUPAC: 4-iodo-3-methylbenzoic acid
Englischer Name: 4-Iodo-3-methylbenzoic acid
Summenformel: C8H7IO2
Molmasse: 262.04

Namen und Synonyme

4-Iodo-3-methylbenzoic acid52107-87-6DTXSID00363985RefChem:293536DTXCID10315031674-185-73-methyl-4-iodobenzoic acidMFCD00270113Benzoic acid,4-iodo-3-methyl-4-iodo-3-methyl-benzoic acid4-Iodo-3-MethylbenzoicAcidUDZ352HES3

Weitere Namen anzeigen

4-IODO-M-TOLUIC ACIDSuvorexant Impurity 324-Iodo-3-methylbenzoicaci

SCHEMBL498268Benzoic acid, 4-iodo-3-methyl-DKMIWBBIVNNAMG-UHFFFAOYSA-NSBB064683AKOS000149475AC-7744FI70206FS-3947

Datenbank-Bezeichner

CAS: 52107-87-6
PubChem CID: 1517322
DTXSID: DTXSID00363985
UNII: UDZ352HES3
EC Number: 674-185-7
Nikkaji: J1.663.145K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,5
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 158

Physikochemische Eigenschaften

Schmelzpunkt: 223 · 223-225°C
Siedepunkt: 327.7 · 327.7±30.0 °C(Predicted)
Dichte: 1.867 · 1.867±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
pka: 4.09 · 4.09±0.10(Predicted)
CAS Datenbank: 52107 · 52107-87-6(CAS DataBase Reference)

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 (66.7%): 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 3 reports by companies from 3 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.