2-Phenylbutyrylchlorid

2-Phenylbutyryl chloride

HCID 98173CAS 36854-57-6

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Grundinformationen

Standard-SMILES: CCC(C(=O)Cl)c1ccccc1
InChIKey: QGXMHCMPIAYMGT-UHFFFAOYSA-N
Summenformel: C10H11ClO
Durchschnittliche Molmasse: 182,64 g/mol
Monoisotopische Masse: 182,04984265

Namen und Bezeichner

Bevorzugter Name: 2-Phenylbutyryl chloride
IUPAC: 2-phenylbutanoyl chloride
Lokaler Name: 2-Phenylbutyrylchlorid
Englischer Name: 2-Phenylbutyryl chloride
Summenformel: C10H11ClO
Molmasse: 182.65

Namen und Synonyme

2-Phenylbutyryl chloride36854-57-6EINECS 253-241-0EC 253-241-0alpha-Ethylbenzeneacetyl chlorideDTXSID201308142NSC 86133RefChem:478148DTXCID901738059253-241-02-phenylbutanoyl chlorideMFCD00018811

Weitere Namen anzeigen

SKL13202PhenylButylrylChloride2-Phenylbutyryl hloride2-PHENYLBUTYRIC CHLORIDE2-phenylbutyril chloridea-Phenylbutyryl chloride2-PhenylbutyrylChloride>2-Phenylbutyrylchloride,98%

Butyryl chloride, 2-phenyl-alpha-Ethyl-benzeneacetyl ChlorideNSC-861332-Phenylbutyrylchloridea-Ethyl-benzeneacetyl Chloride2-Ethyl-2-phenylacetyl Chloride2-phenyl butyryl chloride2-Phenyl-butyryl chloride

Datenbank-Bezeichner

CAS: 36854-57-6
PubChem CID: 98173
DTXSID: DTXSID201308142
UNII: SHE5PY434Q
EC Number: 253-241-0
Nikkaji: J136.566E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,3
Polarare Oberfläche (TPSA): 17,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 3
Schwere Atome: 12
Formalladung: 0
Komplexität: 150

Physikochemische Eigenschaften

Schmelzpunkt: 178 · 178-180 °C
Siedepunkt: 122 · 122-125 °C/20 mmHg (lit.)
Dichte: 1.093 g/mL · 1.093 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.516(lit.)
Flammpunkt: 209 °F · 209 °F
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: Chloroform, Hexanes
Aggregatzustand: Oil
Farbe: Colourless to Light Yellow
Wichte: 1.09 · 1.090
BRN: 2045209 · 2045209
InChI: 1S/C10H11ClO/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3
InChIKey: QGXMHCMPIAYMGT-UHFFFAOYSA-N
SMILES: CCC(C(Cl)=O)c1ccccc1
CAS Datenbank: 36854 · 36854-57-6(CAS DataBase Reference)
NIST chemische Informationen: 2 · 2-Phenylbutyryl chloride(36854-57-6)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 3 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 26-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/16575

Hazard Classes and CategoriesSkin Corr. 1B (100%)

Sicherheitsdaten

wgk: 3
ridadr: UN 3265 8/PG 2
hs_code: 29130000
RTECS-Nr.: ET5957500
risk_code: 34
hazard_code: C
safety_code: 22-26-27-36/37/39-45
hazard_class: 8
packing_group: II
Speicherklasse: 8A - Combustible corrosive hazardous materials
Hazard Classifications: Skin Corr. 1B

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden(R)-(-)-2-phenylbutyryl chloride may be employed as chiral reagent for the determination of dopamine and dopamine-derived salsolinol and norsalsolinol in human brain by GC-MS method. Chiral (S)-(+)-2-phenylbutyryl chloride may be used as derivatization reagent for the hydroxyl groups during the GC-MS assay for the enantiomers of 1,2-propanediol, 1,3-butanediol, 1,3-pentanediol and their corresponding hydroxyacids in biological fluids.