2,6-ジメチルフェニルイソチオシアナート

2,6-Xylyl isothiocyanate

HCID 87976CAS 19241-16-8

部分構造検索類似構造を探す

基本情報

標準SMILES: Cc1cccc(C)c1N=C=S
InChIKey: UULUECCNPPJFBU-UHFFFAOYSA-N
分子式: C9H9NS
平均分子量: 163.24 g/mol
単同位体質量: 163.04557029

名称と識別子

優先名称: 2,6-Xylyl isothiocyanate
IUPAC: 2-isothiocyanato-1,3-dimethylbenzene
現地名: 2,6-ジメチルフェニルイソチオシアナート
英語名: 2,6-Dimethylphenyl isothiocyanate
分子式: C9H9NS
分子量: 163.24

名称と別名

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)

名称をさらに表示

(2,6-ジメチルフェニル)イソチオシアナート2,6-ジメチルフェニルイソチオシアナート2-イソチオシアナト-1,3-ジメチルベンゼン2，6‐ジメチルフェニルイソチオシアナ-ト2,6-ジメチルフェニルイソチオシアネートイソチオシアン酸2,6-ジメチルフェニル2,6-ジメチルフェニルイソチオシアネート, 98%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

データベース識別子

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

物性

構造計算による物性

XLogP: 4.1
極性表面積: 44.5 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 11
形式電荷: 0
複雑度: 162

物理化学的性質

沸点: 247 °C · 247 °C (lit.)
比重(密度): 1.085 g/mL · 1.085 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.627(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: 2 · 2-8°C
比重: 1.085 · 1.085
水溶解度: 水中で加水分解します。
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 データベース: 19241 · 19241-16-8(CAS DataBase Reference)

化学的性質

化学的特性clear light yellow liquid

安全と法規制

GHS分類

GHS Classification · 4 件

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.

危険有害性情報

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%)

安全データ

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
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3
ストレージクラス: 10 - Combustible liquids

化学と産業

応用分野 · 1 件

使用2,6-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.