Cyclopropylisothiocyanat

Cyclopropyl isothiocyanate

HCID 92463CAS 56601-42-4

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Grundinformationen

Standard-SMILES: S=C=NC1CC1
InChIKey: JGFBQFKZKSSODQ-UHFFFAOYSA-N
Summenformel: C4H5NS
Durchschnittliche Molmasse: 99,16 g/mol
Monoisotopische Masse: 99,01427034

Namen und Bezeichner

Bevorzugter Name: Cyclopropyl isothiocyanate
IUPAC: isothiocyanatocyclopropane
Lokaler Name: Cyclopropylisothiocyanat
Englischer Name: Cyclopropyl isothiocyanate
Summenformel: C4H5NS
Molmasse: 99.15

Namen und Synonyme

Cyclopropyl isothiocyanate56601-42-4EINECS 260-278-6DTXSID90205168RefChem:581200DTXCID90127659260-278-6IsothiocyanatocyclopropaneCyclopropane, isothiocyanato-MFCD00040874isothiocyanato-cyclopropaneCyclopropylisothiocyanate

Weitere Namen anzeigen

AKOS B022766ART-CHEM-BB B022766Cyclopropyl isothiocyateCyclopropyl isothiocyanate 97%Cyclopropyl isothiocyanate,97%

cyclopropyl iso-thiocyanateRCK2DWK2N7Isothiocyanatocyclopropane #SCHEMBL289935CHEMBL5988401CHEBI:88382Cyclopropyl isothiocyanate, 97%BDBM447822

Datenbank-Bezeichner

CAS: 56601-42-4
PubChem CID: 92463
DTXSID: DTXSID90205168
ChEMBL: CHEMBL5988401
ChEBI: CHEBI:88382
UNII: RCK2DWK2N7
EC Number: 260-278-6
Nikkaji: J267.058E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,1
Polarare Oberfläche (TPSA): 44,5 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 6
Formalladung: 0
Komplexität: 89

Physikochemische Eigenschaften

Siedepunkt: 57 · 57-59 °C (15 mmHg)
Dichte: 1.053 g/mL · 1.053 g/mL at 25 °C
Brechungsindex: 1.544 · 1.544-1.546
Flammpunkt: 57 °C · 57°C
storage temp.: 2 · 2-8°C
Löslichkeit: Chloroform, Ethyl Acetate (Slightly)
Aggregatzustand: Liquid
Wichte: 1.07 · 1.07
Farbe: Clear colorless to slightly yellow
BRN: 3600974 · 3600974
Stabilität: Moisture Sensitive
InChI: InChI=1S/C4H5NS/c6-3-5-4-1-2-4/h4H,1-2H2
InChIKey: JGFBQFKZKSSODQ-UHFFFAOYSA-N
SMILES: C1(N=C=S)CC1
CAS Datenbank: 56601 · 56601-42-4(CAS DataBase Reference)
NIST chemische Informationen: Cyclopropane, isothiocyanato-(56601-42-4)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]；H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]；H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H330 (13%): Fatal if inhaled [Danger Acute toxicity, inhalation]；H331 (87%): Toxic if inhaled [Danger Acute toxicity, inhalation]

P210, P233, P240, P241, P242, P243, P260, P261, P264, P270, P271, P280, P284, P301+P316, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P320, P321, P330, P363, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and CategoriesFlam. Liq. 3 (100%)；Acute Tox. 3 (100%)；Skin Corr. 1B (100%)；Acute Tox. 2 (13%)；Acute Tox. 3 (87%)

Sicherheitsdaten

wgk: 3
ridadr: 3286
hs_code: 29309090
risk_code: 34-23/25-10
hazard_code: T,C
hazard_note: Toxic
safety_code: 45-38-36/37/39-28A-26-16
hazard_class: 3
packing_group: II
Speicherklasse: 3 - Flammable liquids
Hazard Classifications: Acute Tox. 3 InhalationAcute Tox. 3 OralFlam. Liq. 3Skin Corr. 1B

Chemie und Industrie

Anwendungen

VerwendenCyclopropyl isothiocyanate is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuff fields.