2-Chlorethylisocyanat

2-Chloroethyl isocyanate

HCID 16035CAS 1943-83-5

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Grundinformationen

Standard-SMILES: O=C=NCCCl
InChIKey: BCMYXYHEMGPZJN-UHFFFAOYSA-N
Summenformel: C3H4ClNO
Durchschnittliche Molmasse: 105,52 g/mol
Monoisotopische Masse: 104,99814143

Überblick

breakdown product of carmustine; inhibits repair of damaged DNA; structure

Namen und Bezeichner

Bevorzugter Name: 2-Chloroethyl isocyanate
IUPAC: 1-chloro-2-isocyanatoethane
Lokaler Name: 2-Chlorethylisocyanat
Englischer Name: 2-Chloroethyl isocyanate
Summenformel: C3H4ClNO
Molmasse: 105.52

Namen und Synonyme

2-Chloroethyl isocyanate1943-83-51-Chloro-2-isocyanatoethane2-ChloroethylisocyanateChloroethylisocyanateEthane, 1-chloro-2-isocyanato-NSC 87418NSC-87418ISOCYANIC ACID, 2-CHLOROETHYL ESTERKJ4TMD25MSDTXSID2062080RefChem:86483

Weitere Namen anzeigen

CICProtein capicua homologISOCYANIC ACID 2-CHLOROETHYL ESTER2-CHLOROETHYL ISOCYANATE, LOW HCL, 97%ANTI-CIC (N-TERM) antibody produced in rabbitnsc87418KIAA03062-Chloroethyl isocya

DTXCID2036089217-734-42-Chlorethylisokyanat1-chloro-2-isocyanato-ethane.beta.-ChloroethylisocyanateMFCD000020432-Chloro ethyl isocyanate2-Chlorethylisokyanat [Czech]

Datenbank-Bezeichner

CAS: 1943-83-5
PubChem CID: 16035
DTXSID: DTXSID2062080
UNII: KJ4TMD25MS
EC Number: 217-734-4
Nikkaji: J27.136E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,6
Polarare Oberfläche (TPSA): 29,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 6
Formalladung: 0
Komplexität: 67,2

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesDielectric constant

Physikochemische Eigenschaften

Schmelzpunkt: 144 · 144-145 °C
Siedepunkt: 141 · 141-142 °C(lit.)
Dichte: 1.237 g/mL · 1.237 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.447(lit.)
Flammpunkt: 135 °F · 135 °F
storage temp.: 2 · 2-8°C
Aggregatzustand: Liquid
Farbe: Clear colorless to slightly yellow
Biologische Quelle: rabbit
Wasserlöslichkeit: reacts
BRN: 1071429 · 1071429
Stabilität: Stable, but moisture sensitive. Combustible. Incompatible with water, moisture, strong oxidizing agents, strong bases, acids, alcohols, amines.
InChI: 1S/C3H4ClNO/c4-1-2-5-3-6/h1-2H2
InChIKey: BCMYXYHEMGPZJN-UHFFFAOYSA-N
SMILES: ClCCN=C=O
CAS Datenbank: 1943 · 1943-83-5(CAS DataBase Reference)
EPA chemische Informationen: 1 · Ethane, 1-chloro-2-isocyanato- (1943-83-5)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

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

P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P370+P378, P403, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 53 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

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

Sicherheitsdaten

F: 10-19
wgk: 3
tsca: TSCA listed
ridadr: UN 1993 3/PG 3
hs_code: 29291090
RTECS-Nr.: NQ8450000
risk_code: 20/21/22-36/37/38-42-34-23/24/25
hazard_code: Xn,T,C
hazard_note: Toxic/Corrosive/Lachrymatory/Sensitizer
safety_code: 26-36-45-38-36/37/39-28A-23-7/9
hazard_class: 6.1
packing_group: II
Speicherklasse: 3 - Flammable liquids
Hazard Classifications: Acute Tox. 3 InhalationAcute Tox. 3 OralEye Irrit. 2Flam. Liq. 3Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationEthane, 1-chloro-2-isocyanato-: ACTIVE

Anwendungen · 1 Eintrag

Verwenden2-Chloroethyl isocyanate may be used in the synthesis of:8-carbamoyl-3-(2-chloroethyl)imidazo[5,1-d]-l,2,3,5-tetrazin-4(3H)-one1-(2-chloroethyl)-3-(2-hydroxyethyl) urea3-substituted 1-(2-chloroethyl)-3-β-glycosylureas1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea (CCNU)(2-chloroethyl)-4-acetoxybenzyl ester