Grundinformationen
- Standard-SMILES
O=C(O)c1cc(Cl)ccc1O- InChIKey
NKBASRXWGAGQDP-UHFFFAOYSA-N- Summenformel
- C7H5ClO3
- Durchschnittliche Molmasse
- 172,56 g/mol
- Monoisotopische Masse
- 171,9927217
Überblick
5-chlorosalicylic acid is a monohydroxybenzoic acid that is 2-hydroxybenzoic acid (salicylic acid) in which the hydrogen at position 5 is replaced by chlorine. It is a chlorobenzoic acid, a monohydroxybenzoic acid and a member of monochlorobenzenes. It is functionally related to a benzoic acid. It is a conjugate acid of a 5-chlorosalicylate.
Namen und Bezeichner
- Bevorzugter Name
- 5-Chlorosalicylic Acid
- IUPAC
- 5-chloro-2-hydroxybenzoic acid
- Lokaler Name
- 5-Chlorsalicylsäure
- Englischer Name
- 5-Chloro-2-hydroxybenzoic acid
- Summenformel
- C7H5ClO3
- Molmasse
- 172.57
Namen und Synonyme
5-CHLOROSALICYLIC ACID5-Chloro-2-hydroxybenzoic acid321-14-2Benzoic acid, 5-chloro-2-hydroxy-2-Hydroxy-5-chlorobenzoic acid5 CSASalicylic acid, 5-chloro-J2YFG68VCZCHEBI:420128NSC-30111DTXSID7059806RefChem:102404
Weitere Namen anzeigen
JACS-321-14-2RARECHEM AL BO 08475-Chlorosalicylic ac5-chloro-salicylicaci5-ChlorosaliclylicAcid5-chlorosalicylic aicd5-CHLOROSALICYCLIC ACID
DTXCID1038452206-283-95-Chloro-2-hydroxy-benzoic acidMFCD000024575-chloro salicylic acidCHEMBL13755-Chloro-2-hydroxybenzoicacidCCRIS 4485
Datenbank-Bezeichner
- CAS
321-14-2- PubChem CID
- 9447
- DTXSID
DTXSID7059806- ChEMBL
CHEMBL1375- ChEBI
CHEBI:420128- UNII
- J2YFG68VCZ
- EC Number
- 206-283-9
- Nikkaji
- J26.969G
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,1
- Polarare Oberfläche (TPSA)
- 57,5 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 11
- Formalladung
- 0
- Komplexität
- 160
Experimentelle und physikochemische Eigenschaften
SpringerMaterials PropertiesCrystal structure
LogP2.9
Physikochemische Eigenschaften
- Schmelzpunkt
- 171 · 171-172 °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.
- Inert atmosphere,Room Temperature
- Löslichkeit
- 1 g/l · 1g/l
- pka
- 1 · pK1:2.63 (25°C)
- Aggregatzustand
- powder to crystal
- Farbe
- White to Almost white
- PH
- 2.5 · 2.5 (H2O, 20℃)(aqueous suspension)
- Wasserlöslichkeit
- 1 g/L · 1 g/L (20 ºC)
- BRN
- 2046665 · 2046665
- Kosmetik-Inhaltsstoffe Funktionen
- SKIN CONDITIONING
- InChI
- 1S/C7H5ClO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)
- InChIKey
- NKBASRXWGAGQDP-UHFFFAOYSA-N
- SMILES
- OC(=O)c1cc(Cl)ccc1O
- LogP
- 3.09 · 3.090
- CAS Datenbank
- 321 · 321-14-2(CAS DataBase Reference)
- NIST chemische Informationen
- 5 · 5-Chlorosalicylic acid(321-14-2)
- EPA chemische Informationen
- 5 · Benzoic acid, 5-chloro-2-hydroxy- (321-14-2)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Danger
H301 (98.3%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P316, 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 58 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
Status: Active Update: 22-10-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/17865
5-Chloro-2-hydroxybenzoic acid: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 3 (98.3%)
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 2811 6.1/PG 3
- hs_code
- 29182990
- RTECS-Nr.
- VO2080000
- risk_code
- 22-36/38-36/37/38-20/21/22
- Toxizität
- LD50 oral in rat: 250mg/kg
- hazard_code
- Xn
- safety_code
- 26-36-37/39
- hazard_class
- 6.1
- packing_group
- III
- Speicherklasse
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- Acute Tox. 3 Oral
Chemie und Industrie
Verwendung und Herstellung
UsesSynthetic Polymer MALDI Matrix Compounds
General Manufacturing InformationBenzoic acid, 5-chloro-2-hydroxy-: ACTIVE
Anwendungen
VerwendenMoth-proofing, insecticide, intermediate for pharmaceuticals, dyes, pesticides.
Vor- und nachgelagerte Produkte
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Ergänzende Hinweise
DefinitionChEBI: A monohydroxybenzoic acid that is 2-hydroxybenzoic acid in which the hydrogen at position 5 is replaced by chlorine.
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