Phenylmethylchloracetat

Acetic acid, 2-chloro-, phenylmethyl ester

HCID 8786CAS 140-18-1

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Grundinformationen

Standard-SMILES: O=C(CCl)OCc1ccccc1
InChIKey: SOGXBRHOWDEKQB-UHFFFAOYSA-N
Summenformel: C9H9ClO2
Durchschnittliche Molmasse: 184,62 g/mol
Monoisotopische Masse: 184,02910721

Namen und Bezeichner

Bevorzugter Name: Acetic acid, 2-chloro-, phenylmethyl ester
IUPAC: benzyl 2-chloroacetate
Lokaler Name: Phenylmethylchloracetat
Englischer Name: Benzyl 2-chloroacetate
Summenformel: C9H9ClO2
Molmasse: 184.62

Namen und Synonyme

Benzyl monochloracetateAcetic acid, chloro-, phenylmethyl esterMonochloroacetateChloroacetic acid, benzyl esterAcetic acid, 2-chloro-, phenylmethyl esterBenzyl-alpha-chloroacetatePHENYLMETHYL CHLOROACETATEAcetic acid, chloro-, benzyl esterAI3-18343NSC 8061phenylmethyl 2-chloroacetateEINECS 205-400-0

Weitere Namen anzeigen

AKOS B029322benzyl chloracetateBenzyl 2-chloroacetaBENZYL-(CHLORACETAT)benzylmonochloracetateBenzyl 2-chloroacetatevBenzyl chloroacetate 99%

BRN 2091502SOGXBRHOWDEKQB-UHFFFAOYSA-4-06-00-02264 (Beilstein Handbook Reference)RefChem:552133205-400-0InChI=1/C9H9ClO2/c10-6-9(11)12-7-8-4-2-1-3-5-8/h1-5H,6-7H2benzyl 2-chloroacetateBenzyl chloroacetate

Datenbank-Bezeichner

CAS: 140-18-1
PubChem CID: 8786
DTXSID: DTXSID8059689
UNII: B52EJ32AB5
EC Number: 205-400-0
Nikkaji: J54.189C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,6
Polarare Oberfläche (TPSA): 26,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 4
Schwere Atome: 12
Formalladung: 0
Komplexität: 141

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesOptical coefficient

Physikochemische Eigenschaften

Siedepunkt: 90 °C/1 · 90 °C/1 mmHg (lit.)
Dichte: 1.215 g/mL · 1.215 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.525(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Aggregatzustand: clear liquid
Wichte: 1.215 · 1.215
Farbe: Oil
Wasserlöslichkeit: insoluble
InChI: 1S/C9H9ClO2/c10-6-9(11)12-7-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKey: SOGXBRHOWDEKQB-UHFFFAOYSA-N
SMILES: ClCC(=O)OCc1ccccc1
CAS Datenbank: 140 · 140-18-1(CAS DataBase Reference)
EPA chemische Informationen: Acetic acid, chloro-, phenylmethyl ester (140-18-1)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, 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 43 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 3 Einträge

Chemical: Acetic acid, chloro-, phenylmethyl ester

Status: Active Update: 03-01-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/19644

Acetic acid, chloro-, phenylmethyl ester: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29154000
RTECS-Nr.: AF8750000
risk_code: 36/37/38
Toxizität: LDLo ipr-mus: 500 mg/kg CBCCT* 8,99,56
hazard_code: Xi
safety_code: 26-36-37/39
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationAcetic acid, 2-chloro-, phenylmethyl ester: INACTIVE

Anwendungen · 1 Eintrag

VerwendenBenzyl chloroacetate may be used:in the synthesis of monoesters of phosphonoacetic acidin the synthesis of N-benzoyl-glycyl- hydroxyl acetic acid, ester substrate for carboxypeptidase Y catalyzed peptide synthesisas reagent in the total syntheses of the (±)-di-O-methyl ethers of the norlignans sequirin-A, agatharesinol, and hinokiresinol, and of (±)-tri-O-methyl sequirin-E