4-Chloro-3-hydroxybenzoic acid

HCID 141872CAS 34113-69-4

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Grundinformationen

Standard-SMILES: O=C(O)c1ccc(Cl)c(O)c1
InChIKey: SCPUNJAMWFAYED-UHFFFAOYSA-N
Summenformel: C7H5ClO3
Durchschnittliche Molmasse: 172,56 g/mol
Monoisotopische Masse: 171,9927217

Namen und Bezeichner

Bevorzugter Name: 4-Chloro-3-hydroxybenzoic acid
IUPAC: 4-chloro-3-hydroxybenzoic acid
Englischer Name: 4-Chloro-3-hydroxybenzoic acid
Summenformel: C7H5ClO3
Molmasse: 172.57

Namen und Synonyme

4-Chloro-3-hydroxybenzoic acid34113-69-4DTXSID60187705RefChem:521304DTXCID80110196629-995-5Benzoic acid, 4-chloro-3-hydroxy-MFCD001538924-Chloro-3-hydroxy-benzoic acid4-Chloro-3-hydroxybenzoicacidSCHEMBL11215963-hydroxy-4-chloro-benzoic acid

Weitere Namen anzeigen

TIMTEC-BB SBB0085035-Carboxy-2-chlorophenol4-chloro-3-hydroxybenzoicaci4-Chloro-3-hydroxybenzoic Acid, 97+%4-CHLORO-3-HYDROXYBENZOIC ACID ---PURITY 98%---

4-chloro-3-hydroxy benzoic acid4-Chloro-3-hydroxybenzoic acid #CL8114SBB008503AKOS005145985AB04116CS-W005466FC70409

Datenbank-Bezeichner

CAS: 34113-69-4
PubChem CID: 141872
DTXSID: DTXSID60187705
EC Number: 629-995-5
Nikkaji: J3.308.619I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2
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: 219.5 · 219.5-220.5 °C
Siedepunkt: 345.4 · 345.4±27.0 °C(Predicted)
Dichte: 1.536 · 1.536±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: DMSO, Methanol
Aggregatzustand: Solid
pka: 3.85 · 3.85±0.10(Predicted)
Farbe: Light Beige
InChI: InChI=1S/C7H5ClO3/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,9H,(H,10,11)
InChIKey: SCPUNJAMWFAYED-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(Cl)C(O)=C1
CAS Datenbank: 34113 · 34113-69-4(CAS DataBase Reference)
NIST chemische Informationen: 4 · Benzoic acid, 4-chloro-3-hydroxy-(34113-69-4)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]；H400 (33.3%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, 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.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (33.3%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)；Aquatic Acute 1 (33.3%)

Sicherheitsdaten

wgk: WGK 3
hs_code: 2918199890
hazard_code: Xi
hazard_note: Irritant
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralAquatic Acute 1Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden4-Chloro-3-hydroxy-Benzoic Acid acts as a potential inhibitor of influenza endonuclease used in the treatment of influenza. Also used in the synthesis of highly selective Tie-2 kinase inhibitors used in the treatment of tumors.