3,5-Dichlor-4-hydroxybenzoesäure

3,5-Dichloro-4-hydroxybenzoic acid

HCID 18749CAS 3336-41-2

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Grundinformationen

Standard-SMILES: O=C(O)c1cc(Cl)c(O)c(Cl)c1
InChIKey: AULKDLUOQCUNOK-UHFFFAOYSA-N
Summenformel: C7H4Cl2O3
Durchschnittliche Molmasse: 207,01 g/mol
Monoisotopische Masse: 205,95374935

Überblick

3,5-dichloro-4-hydroxybenzoic acid is a derivative of p-salicylic acid with chloro- substituents at C-3 and C-5 of the benzene ring. It is a dichlorobenzene and a monohydroxybenzoic acid. It is functionally related to a benzoic acid and a 4-hydroxybenzoic acid. It is a conjugate acid of a 3,5-dichloro-4-hydroxybenzoate.

Namen und Bezeichner

Bevorzugter Name: 3,5-Dichloro-4-hydroxybenzoic acid
IUPAC: 3,5-dichloro-4-hydroxybenzoic acid
Lokaler Name: 3,5-Dichlor-4-hydroxybenzoesäure
Englischer Name: 3,5-Dichloro-4-hydroxybenzoic acid
Summenformel: C7H4Cl2O3
Molmasse: 207.01

Namen und Synonyme

3,5-Dichloro-4-hydroxybenzoic acid3336-41-2DiClHBzCHEBI:536853,5-dichloro-p-salicylic acidDTXSID60186975RefChem:486730DTXCID00109466222-071-9InChI=1/C7H4Cl2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,123,5-Dichloro-4-hydroxy-benzoic acidBENZOIC ACID, 3,5-DICHLORO-4-HYDROXY-

Weitere Namen anzeigen

,5-Dichloro-4-hydroxybenzoic acid2-(benzo[d]thiazol-3(2H)-yl)-1-(3,5-dichloro-4-methoxyphenyl)ethanoneAKOS BBS-00006921RARECHEM AL BE 0933Dotinurad Impurity 34Dotinurad Impurity 24LABOTEST-BB LT00454970Tetrahydrozoline Impurity 43,5-dichloro-4-hydroxybenzoate3,5-dichloro-4-hydroxy-benzoicaci

MFCD00002550AI3-33354CHEMBL5630928NSC-211853,5-Dichloro-4-hydroxybenzoicacidEINECS 222-071-9NSC 21185BRN 2616297

Datenbank-Bezeichner

CAS: 3336-41-2
PubChem CID: 18749
DTXSID: DTXSID60186975
ChEMBL: CHEMBL5630928
ChEBI: CHEBI:53685
UNII: Y8BF62TK9Q
EC Number: 222-071-9
Nikkaji: J73.944H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,6
Polarare Oberfläche (TPSA): 57,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 12
Formalladung: 0
Komplexität: 173

Experimentelle und physikochemische Eigenschaften

PesticidesEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

Endocrine DisruptorsPotential endocrine disrupting compound

Physikochemische Eigenschaften

Schmelzpunkt: 264 · 264-266 °C (lit.)
Siedepunkt: 297.29 °C · 297.29°C (rough estimate)
Dichte: 1.5281 · 1.5281 (rough estimate)
Brechungsindex: 1.4845 · 1.4845 (estimate)
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 3.83 · 3.83±0.10(Predicted)
Farbe: White to Off-White
BRN: 2616297 · 2616297
InChI: InChI=1S/C7H4Cl2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)
InChIKey: AULKDLUOQCUNOK-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(Cl)=C(O)C(Cl)=C1
CAS Datenbank: 3336 · 3336-41-2(CAS DataBase Reference)
NIST chemische Informationen: 3 · 3,5-Dichloro-4-hydroxybenzoic acid(3336-41-2)

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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationCommission Regulation No 844/2012

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29182900
RTECS-Nr.: DG7502000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Verwendung und Herstellung

Use ClassificationEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

Anwendungen

Verwenden3,5-Dichloro-4-hydroxybenzoic Acid can be used as cyclin dependent kinase inhibitors to treat cell proliferative disorders, such as, cancer.