2-Methyl-1,3-dithiane (HCID 22329)

名称と識別子

優先名称: 2-Methyl-1,3-dithiane
IUPAC: 2-methyl-1,3-dithiane
現地名: 2-メチル-1,3-ジチアン
英語名: 2-Methyl-1,3-dithiane
分子式: C5H10S2
分子量: 134.26

名称と別名

2-Methyl-1,3-dithianem-DITHIANE, 2-METHYL-EINECS 227-859-6NSC 249337BRN 0102766DTXSID902087955-19-01-00053 (Beilstein Handbook Reference)Acetaldehyde, cyclic trimethylene mercaptal2MethylmdithianemDithiane, 2methylMethyl2 dithiane1,31,3Dithiane, 2methyl

名称をさらに表示

2-メチル-1,3-ジチアン2α-メチル-1,3-ジチアン2-メチル-1,3-ジチアン, 98%2-methyl-m-dithian2-methyl-3-dithianemethyl-2dithiane-1,3Methyl-2 dithiane-1,32-Methyl-1,3-dithiane 98%2-Methyl-1,3-dithiane ,98%

RefChem:87968DTXCID40131286227-859-6InChI=1/C5H10S2/c1-5-6-3-2-4-7-5/h5H,2-4H2,1HKXROTPXCYDXGSC-UHFFFAOYSA-N6007-26-71,3-Dithiane, 2-methyl-2-Methyl-m-dithiane

データベース識別子

CAS: 6007-26-7
PubChem CID: 22329
DTXSID: DTXSID90208795
UNII: U6KUZ3F2ZW
EC Number: 227-859-6
Nikkaji: J145.076J

物性

構造計算による物性

XLogP: 2.2
極性表面積: 50.6 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: 0
重原子数: 7
形式電荷: 0
複雑度: 48

実験および物理化学的性質

Chemical ClassesOther Classes -> Sulfur Compounds

SpringerMaterials PropertiesChemical shift

Physical DescriptionClear brown liquid; [Sigma-Aldrich MSDS]

物理化学的性質

沸点: 56 · 56-59 °C/3 mmHg (lit.)
比重(密度): 1.121 g/mL · 1.121 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.560(lit.)
闪点: 180 °F · 180 °F
貯蔵温度: 2 · Storage temp. 2-8°C
外見: 液体
色: 無色～褐色
臭い (Odor): 0.1 %。硫黄の · ジプロピレングリコール中0.10%。硫黄の
においのタイプ: 硫黄の
水溶解度: 混和しないか、水に混ざりにくい。アルコールに可溶。
BRN: 102766 · 102766
InChI: 1S/C5H10S2/c1-5-6-3-2-4-7-5/h5H,2-4H2,1H3
InChIKey: KXROTPXCYDXGSC-UHFFFAOYSA-N
SMILES: CC1SCCCS1
LogP: 2.265 · 2.265 (est)
CAS データベース: 6007 · 6007-26-7(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.

Warning

H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]

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

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

危険有害性情報

Hazards SummaryIntraperitoneal LD50 (mouse) = 1,200 mg/kg; [RTECS] May cause irritation; [Sigma-Aldrich MSDS] See 1,3-Dithiane.

Hazard Classes and CategoriesSkin Irrit. 2 (50%)

安全データ

wgk: 3
rtecs: JO5263000
ridadr: 3334
hs_code: 2934999090
safety_code: 23-24/25
ストレージクラス: 10 - Combustible liquids

化学と産業

応用分野

使用It has been employed in the synthesis of methyl ketones. 2-Methyl-1,3-dithiane is suitable for use in the preparation of potassium trifluoro(2-methyl-1,3-dithiano)borate.

一般的な説明2-Methyl-1,3-dithiane is a versatile acyl anion equivalent. Role of hyperconjugation in the conformational analysis of 2-methyl-1,3-dithiane has been reported.

調製方法 · 1 件

純化方法Wash the dithiane with H2O, 2.5 M aqueous NaOH, H2O, brine, dry over K2CO3 (use toluene as solvent if the volume of reagent is small), filter, evaporate and distil the colourless residue. IR film: 1455, 1371 and 1060 (all medium and CH3), 1451m, 1422s, 1412m, 1275m, 1236m, max 1190m, 1171w, 918m and 866w (all dithiane) cm-1 [Corey & Erickson J Org Chem 36 3553 1971, Seebach & Corey J Org Chem 40 231 1975]. [Beilstein 19 III/IV 49, 19/1 V 53.]