3-Hydroxy-4-iodobenzoic acid

HCID 736854CAS 58123-77-6

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Grundinformationen

Standard-SMILES: O=C(O)c1ccc(I)c(O)c1
InChIKey: UABBBWVTEWIIMN-UHFFFAOYSA-N
Summenformel: C7H5IO3
Durchschnittliche Molmasse: 264,02 g/mol
Monoisotopische Masse: 263,92834202

Namen und Bezeichner

Bevorzugter Name: 3-Hydroxy-4-iodobenzoic acid
IUPAC: 3-hydroxy-4-iodobenzoic acid
Englischer Name: 3-Hydroxy-4-iodobenzoic acid
Summenformel: C7H5IO3
Molmasse: 264.02

Namen und Synonyme

3-Hydroxy-4-iodobenzoic acid58123-77-6DTXSID60353120RefChem:94156DTXCID70304183625-327-1MFCD020683863-Hydroxy-4-iodo-benzoic acid3-Hydroxy-4-iodobenzoicacidC7H5IO3Benzoic acid, 3-hydroxy-4-iodo-SCHEMBL351139

Weitere Namen anzeigen

RARECHEM AL BE 09643-Hydroxy-4-Iodobenzoic4-IODO-3-HYDROXY BENZOIC ACID3-Hydroxy-4-iodobenzoic Acid >3-Hydroxy-4-iodobenzoic acid 97%Acetylchloride,2-[6-(trifluoromethyl)phenoxy]-

3-Hydroxy-4-iodobenzoic acid, 97%AKOS007930832CS-W008049AB10648H1496Z1269202149Lifitegrast Impurity N4AM20040772

Datenbank-Bezeichner

CAS: 58123-77-6
PubChem CID: 736854
DTXSID: DTXSID60353120
EC Number: 625-327-1
Nikkaji: J1.695.247H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,7
Polarare Oberfläche (TPSA): 57,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 160

Physikochemische Eigenschaften

Schmelzpunkt: 225 · 225-229 °C
Siedepunkt: 319.8 · 319.8±32.0 °C(Predicted)
Dichte: 2.155 · 2.155±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
Aggregatzustand: powder to crystal
pka: 3.9 · 3.90±0.10(Predicted)
Farbe: White to Almost white
InChI: InChI=1S/C7H5IO3/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,9H,(H,10,11)
InChIKey: UABBBWVTEWIIMN-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(I)C(O)=C1

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, P305+P354+P338, P317, 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 7 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

wgk: 3
ridadr: UN 2811 6.1/PG 3
hs_code: 29225090
risk_code: 25-37/38-41-36/37/38
hazard_code: T,Xi
hazard_note: Irritant
safety_code: 26-36/39-45-37/39
hazard_class: 6.1
packing_group: Ⅲ
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 3 OralEye Dam. 1Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden3-Hydroxy-4-iodobenzoic acid reacts with 1,2-dibromoethane in the presence of potassium carbonate in DMF under nitrogen to give 2-bromoethyl 3-(2-bromoethoxy)-4-iodobenzoate, which is then reduced with DIBAL-H to 3-(2-bromoethoxy)-4-iodobenzyl alcohol [6].