2-Chlor-3',4'-dihydroxyacetophenon

2-Chloro-3',4'-dihydroxyacetophenone

HCID 66834CAS 99-40-1

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Grundinformationen

Standard-SMILES: O=C(CCl)c1ccc(O)c(O)c1
InChIKey: LWTJEJCZJFZKEL-UHFFFAOYSA-N
Summenformel: C8H7ClO3
Durchschnittliche Molmasse: 186,59 g/mol
Monoisotopische Masse: 186,00837176

Überblick

2-chloro-3',4'-dihydroxyacetophenone is a member of acetophenones, an alpha-chloroketone and an aromatic ketone.

Namen und Bezeichner

Bevorzugter Name: 2-Chloro-3',4'-dihydroxyacetophenone
IUPAC: 2-chloro-1-(3,4-dihydroxyphenyl)ethanone
Lokaler Name: 2-Chlor-3',4'-dihydroxyacetophenon
Englischer Name: 2-Chloro-3',4'-dihydroxyacetophenone
Summenformel: C8H7ClO3
Molmasse: 186.59

Namen und Synonyme

2-Chloro-1-(3,4-dihydroxyphenyl)ethanone2-Chloro-3',4'-dihydroxyacetophenone4-(Chloroacetyl)catecholUNII-FN6949L56Qchloromethyl 3,4-dihydroxyphenyl ketoneFN6949L56QEINECS 202-754-8NSC-13905NSC-17869.alpha.-Chloro-3,4-dihydroxyacetophenoneAI3-25258CHEBI:51844

Weitere Namen anzeigen

2-Chloro-3'ChloracetylcatecholChloroaceto catecholChloroacetylcatechol2-Chloro-3',4'-dihydChloraoetyl CatecholP-CHLOROACETYLCATECHOL4-(CHLORACETAL)CATECHOL4-(CHLOROACETO)CATECHOLCHLOROACETOPYROCATECHOL

DTXSID90243929NSC 13905NSC 17869acetophenone, alpha-chloro-3,4-dihydroxy-1-CHLOROACETYL-3,4-DIHYDROXYBENZENEACETOPHENONE, .ALPHA.-CHLORO-3,4-DIHYDROXY-2-CHLORO-1-(3,4-DIHYDROXYPHENYL)-1-ETHANONENORADRENALINE TARTRATE IMPURITY E [EP IMPURITY]

Datenbank-Bezeichner

CAS: 99-40-1
PubChem CID: 66834
DTXSID: DTXSID90243929
ChEMBL: CHEMBL105609
ChEBI: CHEBI:51844
UNII: FN6949L56Q
EC Number: 202-754-8
Nikkaji: J31.108A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,1
Polarare Oberfläche (TPSA): 57,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 172

Experimentelle und physikochemische Eigenschaften

Endocrine DisruptorsPotential endocrine disrupting compound

Physikochemische Eigenschaften

Schmelzpunkt: 174 · 174-176 °C(lit.)
Siedepunkt: 418.7 · 418.7±35.0 °C(Predicted)
Dichte: 1.444 · 1.444±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
Löslichkeit: Soluble in DMSO, methanol.
pka: 7.59 · 7.59±0.20(Predicted)
Aggregatzustand: powder
Farbe: White to Pale Beige
BRN: 2092660 · 2092660
InChI: InChI=1S/C8H7ClO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,10-11H,4H2
InChIKey: LWTJEJCZJFZKEL-UHFFFAOYSA-N
SMILES: C(=O)(C1=CC=C(O)C(O)=C1)CCl
CAS Datenbank: 99 · 99-40-1(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (12.5%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, 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 64 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.