Pentylchlorformiat

Pentyl chloroformate

HCID 69489CAS 638-41-5

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Grundinformationen

Standard-SMILES: CCCCCOC(=O)Cl
InChIKey: XHRRYUDVWPPWIP-UHFFFAOYSA-N
Summenformel: C6H11ClO2
Durchschnittliche Molmasse: 150,6 g/mol
Monoisotopische Masse: 150,04475727

Namen und Bezeichner

Bevorzugter Name: Pentyl chloroformate
IUPAC: pentyl carbonochloridate
Lokaler Name: Pentylchlorformiat
Englischer Name: Pentyl chloroformate
Summenformel: C6H11ClO2
Molmasse: 150.6

Namen und Synonyme

Pentyl chloroformateCarbonochloridic acid, pentyl esterNSC 7913EINECS 211-336-4DTXSID0060933RefChem:171512DTXCID5044108211-336-4XHRRYUDVWPPWIP-UHFFFAOYSA-N638-41-5Amyl chloroformatepentyl carbonochloridate

Weitere Namen anzeigen

oridocarbonaten-Amyl chloroformateN-Pentilcloroformiaton-Pentyl ChlorformateAmyl Chloroformate >Pentyl chloridocarbonate

Chloroformic acid amyl estern-pentyl chloroformateChloroformic Acid n-Amyl EsterFormic acid, chloro-, pentyl esterChloroformic Acid Pentyl Estercarbonochloridic acid pentyl esterMFCD00058933UF9VZ2UV69

Datenbank-Bezeichner

CAS: 638-41-5
PubChem CID: 69489
DTXSID: DTXSID0060933
UNII: UF9VZ2UV69
EC Number: 211-336-4
Nikkaji: J122.123J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3
Polarare Oberfläche (TPSA): 26,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 5
Schwere Atome: 9
Formalladung: 0
Komplexität: 83,1

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

Physical DescriptionLiquid

Physikochemische Eigenschaften

Siedepunkt: 161 °C · 161 °C
Dichte: 1 · 1,04 g/cm3
Brechungsindex: 1.4181 · 1.4181
Flammpunkt: 53 °C · 53 °C
storage temp.: 2 · Inert atmosphere,2-8°C
Löslichkeit: Chloroform, Ethyl Acetate
Aggregatzustand: Oil
Farbe: Colourless
Wasserlöslichkeit: 1.213 g/L · 1.213g/L at 25℃
InChI: InChI=1S/C6H11ClO2/c1-2-3-4-5-9-6(7)8/h2-5H2,1H3
InChIKey: XHRRYUDVWPPWIP-UHFFFAOYSA-N
SMILES: C(Cl)(OCCCCC)=O
LogP: 3.03 · 3.03
CAS Datenbank: 638 · 638-41-5(CAS DataBase Reference)
NIST chemische Informationen: Carbonochloridic acid, pentyl ester(638-41-5)
EPA chemische Informationen: Carbonochloridic acid, pentyl ester (638-41-5)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P234, P240, P241, P242, P243, P260, P264, P270, P271, P280, P284, P301+P317, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P320, P321, P330, P363, P370+P378, P390, P403+P233, P403+P235, P405, P406, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 86 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Carbonochloridic acid, pentyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Carbonochloridic acid, pentyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 01-06-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19499

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

Sicherheitsdaten

tsca: TSCA listed
ridadr: 3277
hs_code: 29159000
risk_code: 10-23-34
hazard_code: C
safety_code: 26-36-45-36/37/39
hazard_class: 6.1, 3, 8

Chemie und Industrie

Verwendung und Herstellung

U.S. Production2023: 254,761 lb

Consumer UsesIntermediate

Industry UsesIntermediate

General Manufacturing Information · 2 Einträge

All Other Chemical Product and Preparation Manufacturing

Carbonochloridic acid, pentyl ester: ACTIVE

Anwendungen · 1 Eintrag

Verwendenn-Pentyl Chloroformate is a chemical reagent used in the synthesis of intermediates for Capecitabine (C175650), an antineoplastic agent. As well as used for the synthesis of other pharmaceuticals such as dabigatran etexilate (D100150), a direct thrombin inhibitor.