p-Chlorphenylessigsure

(4-Chlorophenyl)acetic acid

HCID 15880CAS 1878-66-6

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Grundinformationen

Standard-SMILES: O=C(O)Cc1ccc(Cl)cc1
InChIKey: CDPKJZJVTHSESZ-UHFFFAOYSA-N
Summenformel: C8H7ClO2
Durchschnittliche Molmasse: 170,59 g/mol
Monoisotopische Masse: 170,01345714

Überblick

4-chlorophenylacetic acid is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 4-chlorophenyl group. It has a role as a xenobiotic metabolite. It is a monocarboxylic acid and a member of monochlorobenzenes. It is functionally related to an acetic acid. It is a conjugate acid of a 4-chlorophenylacetate.

Namen und Bezeichner

Bevorzugter Name: (4-Chlorophenyl)acetic acid
IUPAC: 2-(4-chlorophenyl)acetic acid
Lokaler Name: p-Chlorphenylessigsure
Englischer Name: 4-Chlorophenylacetic acid
Summenformel: C8H7ClO2
Molmasse: 170.59

Namen und Synonyme

4-Chlorophenylacetic acid1878-66-62-(4-chlorophenyl)acetic acid(4-Chlorophenyl)acetic acidP-CHLOROPHENYLACETIC ACIDBenzeneacetic acid, 4-chloro-2-(p-Chlorophenyl)acetic acidDTXSID7062031CHEBI:30749RefChem:98605DTXCID8035926217-521-6

Weitere Namen anzeigen

PCPA4-ChlorophenylaceticNSC 14285ASISCHEM D133634-chloroacetate4-chlorobenzeneaRARECHEM AL BO 0132TIMTEC-BB SBB008374

4-Chlorobenzeneacetic acid(p-Chlorophenyl)acetic acidAcetic acid, (p-chlorophenyl)-MFCD00004344(4-chloro-phenyl)-acetic acid4chlorophenylacetic acidNSC-14285LLQ6PU28WR

Datenbank-Bezeichner

CAS: 1878-66-6
PubChem CID: 15880
DTXSID: DTXSID7062031
ChEBI: CHEBI:30749
UNII: LLQ6PU28WR
EC Number: 217-521-6
Nikkaji: J7.798D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,1
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 11
Formalladung: 0
Komplexität: 139

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesChemical shift

LogP2.2

Physikochemische Eigenschaften

Schmelzpunkt: 102 · 102-105 °C(lit.)
Siedepunkt: 241.44 °C · 241.44°C (rough estimate)
Dichte: 1.2315 · 1.2315 (rough estimate)
Brechungsindex: 1.566 · 1.5660 (estimate)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: 100 mg/mL, · ethanol: soluble100mg/mL, clear, faintly yellow
pka: 4.19 · 4.19(at 25℃)
Aggregatzustand: Powder
Farbe: White to cream
PH: 2.5 · 2.5-3 (100g/l, H2O, 20℃)suspension
BRN: 1072816 · 1072816
InChI: InChI=1S/C8H7ClO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)
InChIKey: CDPKJZJVTHSESZ-UHFFFAOYSA-N
SMILES: C1(CC(O)=O)=CC=C(Cl)C=C1
CAS Datenbank: 1878 · 1878-66-6(CAS DataBase Reference)
NIST chemische Informationen: Acetic acid, p-chlorophenyl-(1878-66-6)
EPA chemische Informationen: p-Chlorophenylacetic acid (1878-66-6)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H312 (55.1%): Harmful in contact with skin [Warning Acute toxicity, dermal]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P317, 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 78 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Chemical: Benzeneacetic acid, 4-chloro-

4-Chlorophenylacetic acid: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (55.1%)

Sicherheitsdaten

F: 13
wgk: 3
tsca: TSCA listed
hs_code: 29163900
RTECS-Nr.: AG0590000
risk_code: 20/21-36/37/38
Toxizität: mouse,LD50,intraperitoneal,1350mg/kg (1350mg/kg),Farmaco, Edizione Scientifica. Vol. 13, Pg. 286, 1958.
hazard_code: Xn,Xi
safety_code: 36/37-24/25-36-26
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationEye Irrit. 2Skin Irrit. 2