Phenylcyanat

Phenyl cyanate

HCID 70740CAS 1122-85-6

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Grundinformationen

Standard-SMILES: N#COc1ccccc1
InChIKey: CWHFDTWZHFRTAB-UHFFFAOYSA-N
Summenformel: C7H5NO
Durchschnittliche Molmasse: 119,12 g/mol
Monoisotopische Masse: 119,03711378

Überblick

Phenyl cyanate is a cyanate ester.

Namen und Bezeichner

Bevorzugter Name: Phenyl cyanate
IUPAC: phenyl cyanate
Lokaler Name: Phenylcyanat
Englischer Name: phenyl cyanate
Summenformel: C7H5NO
Molmasse: 119.12

Namen und Synonyme

Phenyl cyanate1122-85-6Cyanic acid, phenyl esterPhenylcyanate1-CYANATOBENZENEPhenylcyanatPhOCNBENZENE,CYANATO9DU54RB472EINECS 214-364-5CHEBI:38903DTXSID10149954

Weitere Namen anzeigen

BenzocyanatePhenoxy cyanideCyanatobenzene solutionPhenyl cyanate solutionCyanic Acid Phenyl EsterCyanic acid phenyl ester solution

RefChem:172954DTXCID4072445214-364-5CWHFDTWZHFRTAB-UHFFFAOYSA-NInChI=1/C7H5NO/c8-6-9-7-4-2-1-3-5-7/h1-5CyanatobenzenePhenyl Cyanate (Stabilized with PPE)cyanato-benzene

Datenbank-Bezeichner

CAS: 1122-85-6
PubChem CID: 70740
DTXSID: DTXSID10149954
ChEBI: CHEBI:38903
UNII: 9DU54RB472
EC Number: 214-364-5
Nikkaji: J31.973B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,2
Polarare Oberfläche (TPSA): 33 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 9
Formalladung: 0
Komplexität: 118

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesSchoenflies notation

Physikochemische Eigenschaften

Schmelzpunkt: 45 · 45-50°C
Siedepunkt: 77 · 77-79°C @13mm
Dichte: 1.27 g/mL · ~1.27 g/mL at 20 °C
storage temp.: -20 °C · -20°C
Löslichkeit: Chloroform (Sparingly), Methanol (Sparingly)
Aggregatzustand: liquid
Farbe: Light yellow to yellow
BRN: 507925 · 507925
InChI: 1S/C7H5NO/c8-6-9-7-4-2-1-3-5-7/h1-5H
InChIKey: CWHFDTWZHFRTAB-UHFFFAOYSA-N
SMILES: N#COc1ccccc1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P233, P260, P261, P271, P272, P280, P284, P302+P352, P304+P340, P321, P333+P317, P342+P316, P362+P364, P403, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Sens. 1 (100%)

Sicherheitsdaten

wgk: 3
ridadr: UN 1593 6.1 / PGIII
hs_code: 2929100090
risk_code: 40-42/43
hazard_code: Xn
safety_code: 23-36/37-45
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Carc. 2Eye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3