2,6-Xylylisothiocyanat

2,6-Xylyl isothiocyanate

HCID 87976CAS 19241-16-8

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Grundinformationen

Standard-SMILES: Cc1cccc(C)c1N=C=S
InChIKey: UULUECCNPPJFBU-UHFFFAOYSA-N
Summenformel: C9H9NS
Durchschnittliche Molmasse: 163,24 g/mol
Monoisotopische Masse: 163,04557029

Namen und Bezeichner

Bevorzugter Name: 2,6-Xylyl isothiocyanate
IUPAC: 2-isothiocyanato-1,3-dimethylbenzene
Lokaler Name: 2,6-Xylylisothiocyanat
Englischer Name: 2,6-Dimethylphenyl isothiocyanate
Summenformel: C9H9NS
Molmasse: 163.24

Namen und Synonyme

Benzene, 2-isothiocyanato-1,3-dimethyl-2,6-Xylyl isothiocyanateTIM0LV0QKNEINECS 242-906-0NSC-172978DTXSID90172826NSC 1729781-ISOTHIOCYANATO-2,6-DIMETHYLBENZENEXYLAZINE HYDROCHLORIDE IMPURITY C [EP IMPURITY]2,6-DIMETHYLPHENYL ISOTHIOCYANATE [USP IMPURITY]XYLAZINE HYDROCHLORIDE IMPURITY C (EP IMPURITY)2,6-DIMETHYLPHENYL ISOTHIOCYANATE (USP IMPURITY)

Weitere Namen anzeigen

Xylazine Hydrochloride Impurity C2,6-Dimethylphenyl-1-isothiocyanateIsothiocyanic acid, 2,6-xylyl esterXylazine Hydrochloride EP Impurity C2,6-Dimethylphenyl isothiocyate, 98%2,6-Dimethylphenyl isothiocyanate 98%2,6-Dimethylphenyl isothiocyanate,98%

RefChem:445878DTXCID7095317242-906-02,6-Dimethylphenyl isothiocyanate19241-16-82-Isothiocyanato-1,3-dimethylbenzene2,6-dimethylphenylisothiocyanateMFCD00038715

Datenbank-Bezeichner

CAS: 19241-16-8
PubChem CID: 87976
DTXSID: DTXSID90172826
UNII: TIM0LV0QKN
EC Number: 242-906-0
Nikkaji: J242.747H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 4,1
Polarare Oberfläche (TPSA): 44,5 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 162

Physikochemische Eigenschaften

Siedepunkt: 247 °C · 247 °C (lit.)
Dichte: 1.085 g/mL · 1.085 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.627(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: 2 · 2-8°C
Wichte: 1.085 · 1.085
Wasserlöslichkeit: Hydrolyzes in water.
BRN: 637195 · 637195
InChI: InChI=1S/C9H9NS/c1-7-4-3-5-8(2)9(7)10-6-11/h3-5H,1-2H3
InChIKey: UULUECCNPPJFBU-UHFFFAOYSA-N
SMILES: C1(C)=CC=CC(C)=C1N=C=S
CAS Datenbank: 19241 · 19241-16-8(CAS DataBase Reference)

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, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationChemical: Benzene, 2-isothiocyanato-1,3-dimethyl-

Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

wgk: 3
ridadr: 2810
hs_code: 29309090
risk_code: 22-36/37/38-43
hazard_code: Xn,C,Xi
safety_code: 26-36
hazard_class: 6.1
packing_group: III
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden2,6-Dimethylphenyl isocyanate has been used in the preparation of derivatized β-cyclodextrins, used as chiral stationary phase in normal-phase liquid chromatography, tris( 2,6-dimethylphenylimido)methylrhenium (VII), 1-(2-isopropylphenyl)-3-(2,6-dimethylphenyl)urea.