3,5-Xylylisocyanat

3,5-Xylyl isocyanate

HCID 521488CAS 54132-75-1

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Grundinformationen

Standard-SMILES: Cc1cc(C)cc(N=C=O)c1
InChIKey: DZSGDHNHQAJZCO-UHFFFAOYSA-N
Summenformel: C9H9NO
Durchschnittliche Molmasse: 147,17 g/mol
Monoisotopische Masse: 147,06841391

Namen und Bezeichner

Bevorzugter Name: 3,5-Xylyl isocyanate
IUPAC: 1-isocyanato-3,5-dimethylbenzene
Lokaler Name: 3,5-Xylylisocyanat
Englischer Name: 3,5-Dimethylphenyl isocyanate
Summenformel: C9H9NO
Molmasse: 147.17

Namen und Synonyme

3,5-Dimethylphenyl isocyanate54132-75-13,5-Xylyl isocyanateDTXSID30202474EINECS 258-987-0RefChem:487118DTXCID30124965258-987-01-Isocyanato-3,5-dimethylbenzene3,5-DimethylphenylisocyanateBenzene, 1-isocyanato-3,5-dimethyl-MFCD00013868

Weitere Namen anzeigen

5-Isocyanato-m-xylene3,5-DimethylphenylIsocyanate>3,5-Dimethyl-1-isocyanatobenzene3,5-Dimethylphenylisocyanate-97%3,5-Dimethylphenyl isocyanate,99%3,5-DIMETHYLPHENYL ISOCYANATE 99%

SCHEMBL598521-Isocyanato-3,5-dimethylbenzene #3,5-Dimethylphenyl isocyanate, 99%GEO-02836AKOS000177074AS-10327SY050018EN300-146935

Datenbank-Bezeichner

CAS: 54132-75-1
PubChem CID: 521488
DTXSID: DTXSID30202474
UNII: PF4RN5ARA2
EC Number: 258-987-0
Nikkaji: J279.586H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,5
Polarare Oberfläche (TPSA): 29,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 162

Physikochemische Eigenschaften

Siedepunkt: 75 °C · 75 °C (5 mmHg)
Dichte: 1.045 g/mL · 1.045 g/mL at 25 °C (lit.)
Dampfdruck: 0.2 psi · 0.2 psi ( 20 °C)
Brechungsindex: 20 · n20/D 1.528(lit.)
Flammpunkt: 183 °F · 183 °F
storage temp.: 2 · 2-8°C
Aggregatzustand: clear liquid
Farbe: Colorless to Yellow to Orange
Wasserlöslichkeit: Hydrolyzes in water.
BRN: 774958 · 774958
InChI: InChI=1S/C9H9NO/c1-7-3-8(2)5-9(4-7)10-6-11/h3-5H,1-2H3
InChIKey: DZSGDHNHQAJZCO-UHFFFAOYSA-N
SMILES: C1(N=C=O)=CC(C)=CC(C)=C1
CAS Datenbank: 54132 · 54132-75-1(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (10.4%): Toxic if swallowed [Danger Acute toxicity, oral]

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

Aggregated GHS information provided per 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (10.4%)

Sicherheitsdaten

wgk: 3
ridadr: UN 2206 6.1/PG 3
hs_code: 29291090
risk_code: 20/21/22-36/37/38
hazard_code: Xn
hazard_note: Harmful
safety_code: 23-26-27-28-37/39
hazard_class: 6.1
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

Verwenden3,5-Dimethylphenyl isocyanate is applications include linking with oligosaccharides and cyclodextrins for chiral chromatography stationary phases.