3-Amino-2,4,6-triiodbenzoesure

3-Amino-2,4,6-triiodobenzoic acid

HCID 18387

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Grundinformationen

CAS: 3119-15-1
Standard-SMILES: Nc1c(I)cc(I)c(C(=O)O)c1I
InChIKey: QMQFFHSJUJDRPG-UHFFFAOYSA-N
Summenformel: C7H4I3NO2
Durchschnittliche Molmasse: 514,83 g/mol
Monoisotopische Masse: 514,7376

Namen und Bezeichner

Bevorzugter Name: 3-Amino-2,4,6-triiodobenzoic acid
IUPAC: 3-amino-2,4,6-triiodobenzoic acid
Lokaler Name: 3-Amino-2,4,6-triiodbenzoesure
Englischer Name: 3-Amino-2,4,6-triiodobenzoic acid
Summenformel: C7H4I3NO2
Molmasse: 514.83

Namen und Synonyme

3-Amino-2,4,6-triiodobenzoic acid3119-15-1BENZOIC ACID, 3-AMINO-2,4,6-TRIIODO-99H77D8MTDNSC-60105DTXSID60185120RefChem:496902DTXCID70107611221-493-03-Amino-2,4,6-triiodo-benzoic acidC7H4I3NO2MFCD00007681

Weitere Namen anzeigen

3-amino-2,4,6-triiodo-benzoicaciacido3-amino-2,4,6-triiodobenzoico3-AMINO-2,4,6-TRIIODOBENZOIC ACID, 99+%3-Amino-2,4,6-triiodobenzoic Acid (50 mg)3-Amino-2,4,6-triiodobenzoic acid ISO 9001：2015 REACH3-Amino-2,4,6-triiodobenzoic acid, 99% (dry wt.), may cont. up to 1 mole of water

3-Amino-2,4,6-triiodo-BenzoicacidEINECS 221-493-0NSC 60105BRN 2113495UNII-99H77D8MTDAcido 3-amino-2,4,6-triiodobenzoico [Italian]NSC601052,4,6-triiodo-3-aminobenzoic acid

Datenbank-Bezeichner

CAS: 3119-15-1
PubChem CID: 18387
DTXSID: DTXSID60185120
UNII: 99H77D8MTD
EC Number: 221-493-0
Nikkaji: J76.318G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,7
Polarare Oberfläche (TPSA): 63,3 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 13
Formalladung: 0
Komplexität: 214

Physikochemische Eigenschaften

Schmelzpunkt: 196 · 196-199 °C
Siedepunkt: 478.9 · 478.9±45.0 °C(Predicted)
Dichte: 2.7479 · 2.7479 (estimate)
Dampfdruck: 0.001 Pa · 0.001Pa at 25℃
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
pka: 1.5 · 1.50±0.10(Predicted)
Farbe: Crystals
Wasserlöslichkeit: Insoluble in water.
Major Application: pharmaceutical (small molecule)
InChI: 1S/C7H4I3NO2/c8-2-1-3(9)6(11)5(10)4(2)7(12)13/h1H,11H2,(H,12,13)
InChIKey: QMQFFHSJUJDRPG-UHFFFAOYSA-N
SMILES: Nc1c(I)cc(I)c(C(O)=O)c1I
LogP: -1.43 · -1.43-3.31 at 25℃ and pH1-9
CAS Datenbank: 3119 · 3119-15-1(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (60.9%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (55.1%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (60.9%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (55.1%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (60.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+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 69 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.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 04-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24581

Hazard Classes and CategoriesAcute Tox. 4 (60.9%)；Acute Tox. 4 (55.1%)；Skin Irrit. 2 (60.9%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (55.1%)；STOT SE 3 (60.9%)

Regulatorische Informationen

Regulatory InformationStatus: Active Update: 04-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24581

Sicherheitsdaten

wgk: WGK 3
hs_code: 2922493800
RTECS-Nr.: DG3349000
risk_code: 36/37/38-22-20/21/22
Toxizität: LD50 unr-rat: 1450 mg/kg JAPMA8 42,721,53
hazard_code: Xn
safety_code: 36/37/39-26-37/39
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2

Chemie und Industrie

Anwendungen

BeschreibungDie 3-Amino-2,4,6-triiodbenzoesäure bildet farblose, wasserunlösliche Kristalle. Die Substanz besitzt nur wissenschaftliches Interesse.