Benzylisocyanat

Benzyl isocyanate

HCID 76639CAS 25550-57-6

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Grundinformationen

Standard-SMILES: O=C=NCc1ccccc1
InChIKey: YDNLNVZZTACNJX-UHFFFAOYSA-N
Summenformel: C8H7NO
Durchschnittliche Molmasse: 133,15 g/mol
Monoisotopische Masse: 133,05276384

Namen und Bezeichner

Bevorzugter Name: Benzyl isocyanate
IUPAC: isocyanatomethylbenzene
Lokaler Name: Benzylisocyanat
Englischer Name: Benzyl isocyanate
Summenformel: C8H7NO
Molmasse: 133.15

Namen und Synonyme

Benzyl isocyanate3173-56-6Benzene, (isocyanatomethyl)-8I2LI357GQEINECS 221-640-9NSC-118415DTXSID40863116NSC 118415RefChem:566757DTXCID30811782221-640-9(Isocyanatomethyl)benzene

Weitere Namen anzeigen

Benzyl isocyateBenzylIsocyanate>Benzylisocyanate,98%Benzyl isocyanate 98%Benzyl isocyanate, 99+%Isocyanatomethyl-benzene(isocyanatomethyl)-benzen

Isocyanatomethylbenzene1-(isocyanatomethyl)benzeneBenzylisocyanateMFCD00009701phenylmethanisocyanate25550-57-6Isocyanic Acid Benzyl Esterphenylmethyl isocyanate

Datenbank-Bezeichner

CAS: 25550-57-6、3173-56-6
PubChem CID: 76639
DTXSID: DTXSID40863116
UNII: 8I2LI357GQ
EC Number: 221-640-9
Nikkaji: J30.187F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,6
Polarare Oberfläche (TPSA): 29,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 10
Formalladung: 0
Komplexität: 132

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesBoiling point

Physikochemische Eigenschaften

Schmelzpunkt: 259 · 259-261 °C(Solv: acetic acid (64-19-7))
Siedepunkt: 101 · 101-104 °C/33 mmHg (lit.)
Dichte: 1.078 g/mL · 1.078 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.526(lit.)
Flammpunkt: 113 °F · 113 °F
storage temp.: 2 · Inert atmosphere,2-8°C
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
Aggregatzustand: Liquid
Farbe: Clear colorless to faintly yellow
Wasserlöslichkeit: It hydrolyzes with water.
BRN: 636508 · 636508
InChI: 1S/C8H7NO/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2
InChIKey: YDNLNVZZTACNJX-UHFFFAOYSA-N
SMILES: O=C=NCc1ccccc1
CAS Datenbank: 3173 · 3173-56-6(CAS DataBase Reference)
NIST chemische Informationen: Benzyl isocyanate(3173-56-6)

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, P272, P280, P284, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P319, P320, P321, P330, P332+P317, P333+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 49 reports by companies from 8 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: 10-21
wgk: 3
ridadr: UN 3080 6.1/PG 2
hs_code: 29291090
risk_code: 10-36/37/38-42/43-23/24/25
hazard_code: Xn,T
safety_code: 23-26-36/37-36/37/39-16
hazard_class: 6.1
packing_group: II
Speicherklasse: 3 - Flammable liquids
Hazard Classifications: Flam. Liq. 3

Chemie und Industrie

Anwendungen · 2 Einträge

Occurrencebenzyl isocyanate is a natural product found in Simicratea welwitschii with data available.

VerwendenBenzyl isocyanate, is used as a protected ammonia equivalent in the stereo selective ring-opening of chiral 2,3-epoxy alcohols (from Sharpless asymmetric epoxidation). The key step in the sequence involves intramolecular cyclization of the carbamate intermediate. It is also used in a multicomponent, stereospecific synthesis of 1,3-oxazinane-2,4-diones employing an Al-salph complex.