3-Chlorsalicylsure

3-Chlorosalicylic acid

HCID 74585

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Grundinformationen

CAS: 1829-32-9
Standard-SMILES: O=C(O)c1cccc(Cl)c1O
InChIKey: PPINMMULCRBDOS-UHFFFAOYSA-N
Summenformel: C7H5ClO3
Durchschnittliche Molmasse: 172,56 g/mol
Monoisotopische Masse: 171,9927217

Namen und Bezeichner

Bevorzugter Name: 3-Chlorosalicylic acid
IUPAC: 3-chloro-2-hydroxybenzoic acid
Lokaler Name: 3-Chlorsalicylsure
Englischer Name: 3-Chlorosalicylic acid
Summenformel: C7H5ClO3
Molmasse: 172.57

Namen und Synonyme

3-Chlorosalicylic acid3-Chloro-2-hydroxybenzoic acid1829-32-9Benzoic acid, 3-chloro-2-hydroxy-Salicylic acid, 3-chloro-CQE9J25ZESNSC 18854DTXSID10171356EINECS 217-379-5NSC-18854RefChem:93544DTXCID0093847

Weitere Namen anzeigen

3-chloro-2-hydroxybenzoate3-Chlorosalicylic acid 98%3-Chlorosalicylic acid,98%3-chloro-2-hydroxybenzoiacid2-Hydroxy-3-chlorobenzoic acid

Salicylic acid, 3-chloro-(8CI)Benzoic acid, 3-chloro-2-hydroxy-(9CI)217-379-5InChI=1/C7H5ClO3/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,9H,(H,10,11PPINMMULCRBDOS-UHFFFAOYSA-NMFCD00010390Benzoic acid, chloro-2-hydroxy-3-chloro-2-hydroxy-benzoic acid

Datenbank-Bezeichner

CAS: 1829-32-9
PubChem CID: 74585
DTXSID: DTXSID10171356
UNII: CQE9J25ZES
EC Number: 217-379-5
Nikkaji: J199.646K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,2
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: 184 · 184-186 °C(lit.)
Siedepunkt: 291.7 · 291.7±25.0 °C(Predicted)
Dichte: 0.863 g/cm3 · 0.863 g/cm3
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: DMSO (Sparingly), Methanol (Slightly)
pka: 2.43 · 2.43±0.10(Predicted)
Aggregatzustand: Crystalline Powder
Farbe: White
InChI: InChI=1S/C7H5ClO3/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,9H,(H,10,11)
InChIKey: PPINMMULCRBDOS-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=CC(Cl)=C1O
CAS Datenbank: 1829 · 1829-32-9(CAS DataBase Reference)
NIST chemische Informationen: 3 · 3-Chlorosalicylic acid(1829-32-9)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 44 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information3-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 CategoriesSkin Irrit. 2 (100%)