Methyl 4-iodosalicylate

HCID 11380407CAS 18179-39-0

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Grundinformationen

Standard-SMILES: COC(=O)c1ccc(I)cc1O
InChIKey: WUFUURSWOJROKY-UHFFFAOYSA-N
Summenformel: C8H7IO3
Durchschnittliche Molmasse: 278,04 g/mol
Monoisotopische Masse: 277,94399208

Namen und Bezeichner

Bevorzugter Name: Methyl 4-iodosalicylate
IUPAC: methyl 2-hydroxy-4-iodobenzoate
Englischer Name: Methyl 4-iodosalicylate
Summenformel: C8H7IO3
Molmasse: 278.04

Namen und Synonyme

Methyl 4-iodosalicylateMethyl 2-hydroxy-4-iodobenzoate18179-39-0DTXSID00464143RefChem:816491DTXCID60414962605-947-9Benzoic acid, 2-hydroxy-4-iodo-, methyl esterMFCD06797864Methyl 2-hydroxy-4-iodo-benzoatemethyl-4-iodosalicylate4-Iodosalicylic Acid Methyl Ester

Weitere Namen anzeigen

Methyl4-IodosilicylateMethyl4-Iodosalicylate>Methyl 4-iodosalicylate 97%Methyl 4-iodosalicylate, 5-Iodo-2-(methoxycarbonyl)phenolMethyl 2-Hydroxy-4-iodobenzoate 4-Iodosalicylic Acid Methyl Ester 2-Hydroxy-4-iodobenzoic Acid Methyl Ester

2-hydroxy-4-iodo-benzoic acid methyl ester2-Hydroxy-4-iodobenzoic Acid Methyl Estermethyl 4-iodo-2-hydroxybenzoateSY038931S12166methyl2-hydroxy-4-iodobenzoateSCHEMBL256715DTXSID004641

Datenbank-Bezeichner

CAS: 18179-39-0
PubChem CID: 11380407
DTXSID: DTXSID00464143
EC Number: 605-947-9
Nikkaji: J2.895.985K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3
Polarare Oberfläche (TPSA): 46,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 172

Physikochemische Eigenschaften

Schmelzpunkt: 69 · 69-73 °C
Siedepunkt: 309.7 · 309.7±32.0 °C(Predicted)
Dichte: 1.88 · 1.880±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
Aggregatzustand: powder to crystal
pka: 8.91 · 8.91±0.10(Predicted)
Farbe: White to Gray to Brown
InChI: 1S/C8H7IO3/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4,10H,1H3
InChIKey: WUFUURSWOJROKY-UHFFFAOYSA-N
SMILES: COC(=O)c1ccc(I)cc1O

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (87.2%): Toxic if swallowed [Danger Acute toxicity, oral]

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

Aggregated GHS information provided per 47 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (87.2%)

Sicherheitsdaten

F: 8
wgk: 3
ridadr: UN 2811 6.1/PG 3
hs_code: 2918290090
risk_code: 25
hazard_code: T
hazard_note: Toxic
safety_code: 45
packing_group: III
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 3 Oral