4-Chlorsalicylsäure

4-Chlorosalicylic acid

HCID 78782CAS 5106-98-9

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Grundinformationen

Standard-SMILES: O=C(O)c1ccc(Cl)cc1O
InChIKey: LWXFCZXRFBUOOR-UHFFFAOYSA-N
Summenformel: C7H5ClO3
Durchschnittliche Molmasse: 172,56 g/mol
Monoisotopische Masse: 171,9927217

Namen und Bezeichner

Bevorzugter Name: 4-Chlorosalicylic acid
IUPAC: 4-chloro-2-hydroxybenzoic acid
Lokaler Name: 4-Chlorsalicylsäure
Englischer Name: 4-Chlorosalicylic acid
Summenformel: C7H5ClO3
Molmasse: 172.57

Namen und Synonyme

4-Chlorosalicylic acid5106-98-94-Chloro-2-hydroxybenzoic acidBenzoic acid, 4-chloro-2-hydroxy-2-Hydroxy-4-chlorobenzoic acidSalicylic acid, 4-chloro-NSC-158167I5GI51211DTXSID00199064RefChem:98622DTXCID30121555225-829-7

Weitere Namen anzeigen

4-Chlorosalicylic ac4-CSANSC 158164-ChlorosalicylicCarnitine Tararate4-CHLOROSALICYLIC ACI4-ChlorosalicylicAcid97%

4-chloro salicylic acidMFCD000024494-chloro-2-hydroxy-benzoic acidUNII-7I5GI512114-chloro-2-hydroxy benzoic acidP-CHLOROSALICYLIC ACID4-Chlorosalicylic acid, 93%CHEMBL2228307

Datenbank-Bezeichner

CAS: 5106-98-9
PubChem CID: 78782
DTXSID: DTXSID00199064
ChEMBL: CHEMBL2228307
UNII: 7I5GI51211
EC Number: 225-829-7
Nikkaji: J71.709F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,1
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

Experimentelle und physikochemische Eigenschaften

Chemical ClassesIndustrial compound

Physikochemische Eigenschaften

Schmelzpunkt: 210 · 210-212 °C (lit.)
Siedepunkt: 244.67 °C · 244.67°C (rough estimate)
Dichte: 1.3766 · 1.3766 (rough estimate)
Brechungsindex: 1.458 · 1.4580 (estimate)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: Powder
pka: 2.71 · 2.71±0.10(Predicted)
Farbe: Off-white to light beige
Wasserlöslichkeit: slightly soluble
BRN: 2209125 · 2209125
Stabilität: Hygroscopic
InChI: 1S/C7H5ClO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11)
InChIKey: LWXFCZXRFBUOOR-UHFFFAOYSA-N
SMILES: OC(=O)c1ccc(Cl)cc1O
CAS Datenbank: 5106 · 5106-98-9(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (12.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, 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 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information4-Chlorosalicylic acid: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and CategoriesAcute Tox. 4 (12.5%)