1,3-二噻烷 (HCID 10451)

概述

1,3-dithiane is a dithiane.

名称与标识

首选名称: 1,3-Dithiane
IUPAC: 1,3-dithiane
中文名: 1,3-二噻烷
英文名: 1,3-Dithiane
分子式: C4H8S2
分子量: 120.24

名称与别名

1,3-Dithiane505-23-71,3-Dithiacyclohexanem-DITHIANEDithiane-1,3NSC-15783063527N060GCHEBI:47845DTXSID40198516RefChem:72830DTXCID00121007208-006-7

展开更多名称

1,3-二硫烷间二硫杂环己烷1,3-二噻烷1,3-二硫六环1,3-二硫环己烷1,3-二噻环己烷1,3-二硫杂环己烷1,3-二噻烷,98%1,3-二噻烷,99%1,3-二噻烷,10 MM DMSO 溶液1,3-DithaneMETA-DITHIANE1,3-Dithiane>1,3-Dithiane,97%1,3-Dithiane,99%1,3-Dithiane,98%

MFCD000066541,3-dithian[1,3]dithianeDithiane-1,3 [French]CCRIS 6777EINECS 208-006-7NSC 157830AI3-62288

数据库标识

CAS: 505-23-7
PubChem CID: 10451
DTXSID: DTXSID40198516
ChEBI: CHEBI:47845
UNII: 63527N060G
EC Number: 208-006-7
Nikkaji: J101.091C

性质

结构计算性质

XLogP: 1.8
极性表面积: 50.6 Å²
氢键供体: 0
氢键受体: 2
可旋转键: 0
重原子: 6
形式电荷: 0
复杂度: 32.5

实验与物化性质

Chemical ClassesOther Classes -> Sulfur Compounds

SpringerMaterials PropertiesCoriolis coupling

Melting Point54 °C

Physical Description · 2 条

White crystalline powder with a stench; [Alfa Aesar MSDS]

Solid

物理化学性质

熔点: 52 · 52-54 °C (lit.)
沸点: 207 · 207-208°C
密度: 1.062 · 1.062 (estimate)
折射率: 1.5981 · 1.5981 (estimate)
闪点: 195 °F · 195 °F
储存条件: Inert atmosphere,Room Temperature
形态: Crystals, Needles or Powder
酸度系数(pKa): 31 · 31(at 25℃)
颜色: White to pale beige
气味 (Odor): 0.01 % · at 0.01 % in propylene glycol. alliaceous roasted
香型: alliaceous
水溶解性: Soluble in benzene, ether, chloroform and terahydrofuran. Slightly soluble in water.
比热容: 0.92 J/ · Cp(gas): 0.92 J/(g·K), at 25℃
敏感性: Hygroscopic
BRN: 102534 · 102534
InChI: 1S/C4H8S2/c1-2-5-4-6-3-1/h1-4H2
InChIKey: WQADWIOXOXRPLN-UHFFFAOYSA-N
SMILES: C1CSCSC1
LogP: 1.729 · 1.729 (est)
CAS 数据库: 505 · 505-23-7(CAS DataBase Reference)
NIST化学物质信息: 1 · 1,3-Dithiane(505-23-7)

安全与法规

GHS分类

GHS Classification · 5 条

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

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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.

危害信息

Regulatory Information1,3-Dithiane: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryIntraperitoneal LD50 (mouse) = 1,500 mg/kg; [RTECS] An irritant; [Alfa Aesar MSDS]

Hazard Classes and CategoriesAcute Tox. 4 (50%)

安全数据

F: 13
wgk: 3
RTECS号: JO5070000
包装类别: III
危险等级: 4.1
存储类别: 11 - Combustible Solids
安全说明: 22-24/25
海关编码: 29349990
危险类别码: 20/21/22
危险品运输编号: UN 1325 4.1/PG 2

化学与工业

药理信息

Cellular LocationsCytoplasm

应用领域

用途由于两个硫原子之间的亚甲基的反应活性而在有机合成方面有广泛应用

用途用于有机合成。

制备方法

生产方法将三氟化硼乙醚溶液、冰乙酸和氯仿的混合物，在剧烈搅拌下加热回流，滴加1，3-丙二硫醇和甲醛缩二甲醇-氯仿溶液。然后冷至室温。依次用水、10%氢氧化钾溶液、水洗涤。分出氯仿溶液进行干燥、浓缩，残余物溶于甲醇，加热至沸，趁热过滤，滤液冷至室温，置-20℃静置过夜，滤出结晶，真空干燥，得1，3-二噻烷。