trans-2-Phenylcyclopropyl isocyanate

HCID 255285CAS 35019-96-6

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Grundinformationen

Standard-SMILES: O=C=N[C@@H]1C[C@H]1c1ccccc1
InChIKey: DYUXVJAFBUZREW-VHSXEESVSA-N
Summenformel: C10H9NO
Durchschnittliche Molmasse: 159,18 g/mol
Monoisotopische Masse: 159,06841391

Überblick

See also: Benzene, (1R,2S)-2-isocyanatocyclopropyl-, rel- (annotation moved to).

Namen und Bezeichner

Bevorzugter Name: trans-2-Phenylcyclopropyl isocyanate
IUPAC: [(1S,2R)-2-isocyanatocyclopropyl]benzene
Englischer Name: trans-2-Phenylcyclopropyl isocyanate
Summenformel: C10H9NO
Molmasse: 159.18

Namen und Synonyme

trans-2-Phenylcyclopropyl isocyanateRefChem:898770627-559-963009-74-535019-96-6[(1s,2r)-2-isocyanatocyclopropyl]benzeneTrans-2-phenylcyclopropylisocyanate(1)-trans-2-Phenylcyclopropyl isocyanateEINECS 252-320-7Rel-((1R,2S)-2-isocyanatocyclopropyl)benzenerel-[(1R,2S)-2-Isocyanatocyclopropyl]benzenetrans-2-Phenylcyclopropyl isocyanate, 90%, remainder predominantly cis

Weitere Namen anzeigen

1-[2-(propylamino)phenyl]ethanonetrans-2-Phenylcyclopropyl isocyanate, REMAINDER CISTRANS-2-PHENYLCYCLOPROPYL ISOCYANATE, 90 %, REMAINDER CIStrans-2-Phenylcyclopropyl isocyanate 90%, remainder predominantly cis

Benzene, (2-isocyanatocyclopropyl)-, trans-NSC80668MFCD00001273SCHEMBL660964DTXSID30188542CCG-40371NSC-80668trans-2-phenyl-cyclopropyl-isocyanate

Datenbank-Bezeichner

CAS: 35019-96-6、63009-74-5
PubChem CID: 255285
DTXSID: DTXSID30188542
EC Number: 252-320-7、627-559-9
Nikkaji: J283.231C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,9
Polarare Oberfläche (TPSA): 29,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 202

Physikochemische Eigenschaften

Siedepunkt: 75 · 75-76 °C0.5 mm Hg(lit.)
Dichte: 1.074 g/mL · 1.074 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.546(lit.)
Flammpunkt: 225 °F · 225 °F
Aggregatzustand: liquid
InChI: 1S/C10H9NO/c12-7-11-10-6-9(10)8-4-2-1-3-5-8/h1-5,9-10H,6H2/t9-,10+/m0/s1
InChIKey: DYUXVJAFBUZREW-VHSXEESVSA-N
SMILES: O=C=N[C@@H]1C[C@H]1c2ccccc2

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

wgk: 3
ridadr: UN 2206 6.1/PG 3
risk_code: 20/21/22-36/37/38
hazard_code: Xn
safety_code: 23-26-28-37/39
hazard_class: 6.1(b)
packing_group: III
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3

Chemie und Industrie

Anwendungen

Verwendentrans-2-Phenylcyclopropyl isocyanate was used as isocyante monomer during general solid-phase synthesis for identification of peroxisome proliferator-activated receptor ligands.