4-(1-Imidazolyl)benzoic Acid

HCID 736529CAS 17616-04-5

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Grundinformationen

Standard-SMILES: O=C(O)c1ccc(-n2ccnc2)cc1
InChIKey: LFIDZIWWYNTQOQ-UHFFFAOYSA-N
Summenformel: C10H8N2O2
Durchschnittliche Molmasse: 188,18 g/mol
Monoisotopische Masse: 188,0585775

Namen und Bezeichner

Bevorzugter Name: 4-(1-Imidazolyl)benzoic Acid
IUPAC: 4-imidazol-1-ylbenzoic acid
Englischer Name: 4-(1H-Imidazol-1-yl)benzoic acid
Summenformel: C10H8N2O2
Molmasse: 188.18

Namen und Synonyme

4-(1-imidazolyl)benzoic acidRefChem:510323625-499-84-(1H-Imidazol-1-yl)benzoic acid17616-04-54-imidazol-1-ylbenzoic acid4-(imidazol-1-yl)benzoic acidMFCD005866454-(IMIDAZOL-1-YL)-BENZOIC ACID4-imidazolylbenzoic acidBenzoic acid, 4-(1H-imidazol-1-yl)-4-(1H-imidazol-1-yl)benzoicacid

Weitere Namen anzeigen

BUTTPARK 98\50-48RARECHEM AL BO 16574-(IMidazole-1-yl) benzoic acid4-(1H-IMIDAZOLE-1-YL)BENZOICACID1-(4-Carboxyphenyl)-1H-imidazole4-(1-imidazoleyl)benzenemacetic acid

4-(1H-Imidazole-1-yl)benzoic acidSDCCGMLS-0066008.P001Oprea1_400367SCHEMBL620494-imidazol-1-yl benzoic acid4-imidazol-1-yl-benzoic acidSCHEMBL9173270CHEMBL4543910

Datenbank-Bezeichner

CAS: 17616-04-5
PubChem CID: 736529
DTXSID: DTXSID90353057
ChEMBL: CHEMBL4543910
EC Number: 625-499-8
Nikkaji: J1.952.483C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,2
Polarare Oberfläche (TPSA): 55,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 14
Formalladung: 0
Komplexität: 212

Physikochemische Eigenschaften

Schmelzpunkt: 305 °C · 305 °C (dec.)(lit.)
Siedepunkt: 403.6 · 403.6±28.0 °C(Predicted)
Dichte: 1.28 · 1.28±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: powder to crystal
pka: 3.65 · 3.65±0.10(Predicted)
Farbe: White to Almost white
InChI: InChI=1S/C10H8N2O2/c13-10(14)8-1-3-9(4-2-8)12-6-5-11-7-12/h1-7H,(H,13,14)
InChIKey: LFIDZIWWYNTQOQ-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(N2C=NC=C2)C=C1
CAS Datenbank: 17616 · 17616-04-5(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 (97.6%): 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 41 reports by companies from 4 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

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (97.6%)

Sicherheitsdaten

wgk: 3
hs_code: 29332900
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36-37/39-36/37/39-22

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenThe series of difunctional organic linkers combining anionic carboxylates and neutral 1H-imidazol-1-yl donors such as 4-(1H-imidazol-1-yl)benzoic acid (HIBA) and 3,5-di(imidazol-1-yl)benzoic acid, which are employed as good candidates for the construction of MOFs[1].