3-Phenylpropionylchlorid

Benzenepropanoyl chloride

HCID 64801CAS 645-45-4

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Grundinformationen

Standard-SMILES: O=C(Cl)CCc1ccccc1
InChIKey: MFEILWXBDBCWKF-UHFFFAOYSA-N
Summenformel: C9H9ClO
Durchschnittliche Molmasse: 168,62 g/mol
Monoisotopische Masse: 168,03419259

Namen und Bezeichner

Bevorzugter Name: Benzenepropanoyl chloride
IUPAC: 3-phenylpropanoyl chloride
Lokaler Name: 3-Phenylpropionylchlorid
Englischer Name: Hydrocinnamoyl chloride
Summenformel: C9H9ClO
Molmasse: 168.62

Namen und Synonyme

3-Phenylpropanoyl chlorideHydrocinnamoyl chloride3-Phenylpropionyl chlorideBenzenepropanoyl chloride3-Phenylpropionic acid chlorideAI3-18968EINECS 211-443-6BRN 0742586CCRIS 8627DTXSID4060947MFEILWXBDBCWKF-UHFFFAOYSA-4-09-00-01762 (Beilstein Handbook Reference)

Weitere Namen anzeigen

HCCHYDROCINNAMONYL CHLORIDEHLD5FAM126ASKL1316DRCTNNB1AHydrocinnamoyl

RefChem:117709DTXCID8044331211-443-6InChI=1/C9H9ClO/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2MFEILWXBDBCWKF-UHFFFAOYSA-N645-45-4Dihydrocinnamoyl chlorideHydrocinnamoylchloride

Datenbank-Bezeichner

CAS: 645-45-4
PubChem CID: 64801
DTXSID: DTXSID4060947
UNII: 69V26X8SZE
EC Number: 211-443-6
Nikkaji: J94.897G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,8
Polarare Oberfläche (TPSA): 17,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 3
Schwere Atome: 11
Formalladung: 0
Komplexität: 128

Physikochemische Eigenschaften

Schmelzpunkt: 7 · −7-−5 °C(lit.)
Siedepunkt: 107 °C11 · 107 °C11 mm Hg(lit.)
Dichte: 1.135 g/mL · 1.135 g/mL at 25 °C(lit.)
Dampfdruck: 6.893 Pa · 6.893Pa at 25℃
Brechungsindex: 20 · n20/D 1.5265(lit.)
Flammpunkt: 227 °F · 227 °F
storage temp.: 2 · Inert atmosphere,2-8°C
Löslichkeit: Chloroform (Slightly)
Aggregatzustand: Liquid
Farbe: deep greenish-yellow
Wasserlöslichkeit: Soluble in water (reacts), and ether.
BRN: 742586 · 742586
InChI: 1S/C9H9ClO/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKey: MFEILWXBDBCWKF-UHFFFAOYSA-N
SMILES: ClC(=O)CCc1ccccc1
LogP: 1.73 · 1.73
CAS Datenbank: 645 · 645-45-4(CAS DataBase Reference)
NIST chemische Informationen: Benzenepropanoyl chloride(645-45-4)
EPA chemische Informationen: Benzenepropanoyl chloride (645-45-4)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H314 (98%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P261, P264, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 50 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 3 Einträge

Chemical: Benzenepropanoyl chloride

Status: Cease Manufacture Update: 07-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/17632

3-Phenylpropionyl chloride: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Benzenepropanoyl chloride: Human health tier I assessment

Hazard Classes and CategoriesSkin Corr. 1B (98%)

Sicherheitsdaten

F: 10-21
wgk: 3
tsca: TSCA listed
ridadr: UN 3265 8/PG 2
hs_code: 29163900
RTECS-Nr.: MW5652395
risk_code: 20-34-29-14
hazard_code: C
safety_code: 26-36/37/39-45-8-30-23
hazard_class: 8
packing_group: II
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 3 InhalationAquatic Chronic 3Skin Irrit. 2

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBenzenepropanoyl chloride: ACTIVE

Anwendungen

VerwendenHydrocinnamoyl chloride is a derivative of phenylpropionic acid used in the preparation of a wide range of pharmaceutical compounds such as antivirals and antitumor agents.