3-(4-Chlorbenzoyl)propionsaeure

3-(4-Chlorobenzoyl)propionic acid

HCID 77604CAS 3984-34-7

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Grundinformationen

Standard-SMILES: O=C(O)CCC(=O)c1ccc(Cl)cc1
InChIKey: AHVASTJJVAYFPY-UHFFFAOYSA-N
Summenformel: C10H9ClO3
Durchschnittliche Molmasse: 212,63 g/mol
Monoisotopische Masse: 212,02402183

Namen und Bezeichner

Bevorzugter Name: 3-(4-Chlorobenzoyl)propionic acid
IUPAC: 4-(4-chlorophenyl)-4-oxobutanoic acid
Lokaler Name: 3-(4-Chlorbenzoyl)propionsaeure
Englischer Name: 3-(4-Chlorobenzoyl)propionic acid
Summenformel: C10H9ClO3
Molmasse: 212.63

Namen und Synonyme

3-(4-Chlorobenzoyl)propionic acid3984-34-7AI3-07203NSC 5137EINECS 223-627-3Benzenebutanoic acid, 4-chloro-gamma-oxo-DTXSID30192902beta-(p-Chlorobenzoyl)propionic acid.beta.-[p-Chlorobenzoyl]propionic acidBenzenebutanoic acid, 4-chloro-.gamma.-oxo-RefChem:92406DTXCID30115393

Weitere Namen anzeigen

PARACHLORAKOS 92467AKOS BB-9559TIMTEC-BB SBB003421Fenbufen Impurity 8Fenbufen Impurity 73-(4'-Chlorobenzoyl)Propionic3-(4-CHLOROBENZOYL)PROPONIC ACID3-(P-CHLOROBENZOYL)PROPIONIC ACID

223-627-3AHVASTJJVAYFPY-UHFFFAOYSA-NInChI=1/C10H9ClO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,144-(4-Chlorophenyl)-4-oxobutanoic acidMFCD00002794NSC51373-(4-chlorobenzoyl)Propanoic acidNSC-5137

Datenbank-Bezeichner

CAS: 3984-34-7
PubChem CID: 77604
DTXSID: DTXSID30192902
ChEMBL: CHEMBL1741742
UNII: DBX7DG4X3P
EC Number: 223-627-3
Nikkaji: J217.814A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2
Polarare Oberfläche (TPSA): 54,4 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 4
Schwere Atome: 14
Formalladung: 0
Komplexität: 219

Physikochemische Eigenschaften

Schmelzpunkt: 128 · 128-130 °C (lit.)
Siedepunkt: 305.28 °C · 305.28°C (rough estimate)
Dichte: 1.2781 · 1.2781 (rough estimate)
Brechungsindex: 1.547 · 1.5470 (estimate)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: water: insoluble(lit.)
Aggregatzustand: powder to crystal
pka: 4.44 · 4.44±0.17(Predicted)
Farbe: White to Orange to Green
Wasserlöslichkeit: Insoluble
BRN: 2104409 · 2104409
InChI: InChI=1S/C10H9ClO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,14)
InChIKey: AHVASTJJVAYFPY-UHFFFAOYSA-N
SMILES: C1(C=CC(Cl)=CC=1)C(=O)CCC(=O)O
CAS Datenbank: 3984 · 3984-34-7(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (16.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, 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 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (16.7%)

Sicherheitsdaten

wgk: 3
hs_code: 29183000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 24/25-37-26
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen

VerwendenNSC 5137, an aryl chloride, was studied in Pd-mediated Suzuki-Miyaura cross-coupling reactions with arylboronic acids, involving nucleophilic N-heterocyclic carbenes as ancilliary ligands.