基本信息
- 标准SMILES
Clc1nsnc1Cl- InChIKey
YNZQOVYRCBAMEU-UHFFFAOYSA-N- 分子式
- C2Cl2N2S
- 平均分子量
- 155.01 g/mol
- 单同位素质量
- 153.9159246
名称与标识
- 首选名称
- 3,4-Dichloro-1,2,5-thiadiazole
- IUPAC
- 3,4-dichloro-1,2,5-thiadiazole
- 中文名
- 3,4-二氯-1,2,5-噻二唑
- 英文名
- 3,4-Dichloro-1,2,5-thiadiazole
- 分子式
- C2Cl2N2S
- 分子量
- 155.01
名称与别名
展开更多名称
数据库标识
- CAS
5728-20-1- PubChem CID
- 79804
- DTXSID
DTXSID00205896- UNII
- PE8RVW5SWM
- EC Number
- 227-232-7
- Nikkaji
- J225.119A
性质
结构计算性质
- XLogP
- 2.3
- 极性表面积
- 54 Ų
- 氢键供体
- 0
- 氢键受体
- 3
- 可旋转键
- 0
- 重原子
- 7
- 形式电荷
- 0
- 复杂度
- 62
物理化学性质
- 熔点
- 82 · 82-83 °C
- 沸点
- 158 °C · 158 °C (lit.)
- 密度
- 1.648 g/mL · 1.648 g/mL at 25 °C (lit.)
- 折射率
- 1.561 · 1.561
- 闪点
- 100 °C · >100°C
- 储存条件
- Keep in dark place,Sealed in dry,Room Temperature
- 溶解度
- Soluble in chloroform and methanol.
- 酸度系数(pKa)
- -3.82 · -3.82±0.10(Predicted)
- 形态
- Oil
- 颜色
- Colorless
- 敏感性
- Hygroscopic
- BRN
- 606585 · 606585
- InChI
- InChI=1S/C2Cl2N2S/c3-1-2(4)6-7-5-1
- InChIKey
- YNZQOVYRCBAMEU-UHFFFAOYSA-N
- SMILES
- S1N=C(Cl)C(Cl)=N1
- CAS 数据库
- 5728 · 5728-20-1(CAS DataBase Reference)
化学性质
液体,沸点 158℃/101.32kPa,101-102℃/16.27kPa, 相对密度1.648,折光率 1.5610,吸湿。
安全与法规
GHS分类
GHS Classification
This chemical does not meet GHS hazard criteria for 10% (6 of 60) of reports.
Danger
H301 (15%): Toxic if swallowed [Danger Acute toxicity, oral];H315 (83.3%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (83.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (81.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation];H412 (11.7%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, 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 60 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 6 of 60 reports by companies.;There are 10 notifications provided by 54 of 60 reports by companies with hazard statement code(s).;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
危害信息
法规信息
安全数据
- wgk
- 2
- 包装类别
- III
- 危险等级
- 6.1
- 存储类别
- 10 - Combustible liquids
- 安全说明
- 26-37/39
- 海关编码
- 29349990
- 危险品标志
- Xi
- 危险性类别
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 危险类别码
- 36/37/38
- 危险品运输编号
- UN2810
化学与工业
应用领域
简介3,4-二氯-1,2,5-噻二唑是一种有机中间体,可由二氯乙二肟为原料关环得到。
用途噻吗心安的中间体。
用途用作噻吗心胺中间体
制备方法
制备在-25°C的氩气下,将 S2Cl2(0.64mL,8.00mmol)逐滴添加到二氯乙二肟(2.0mmol)和吡啶(0.80mL,10.0mmol)在无水乙腈(10mL)中的搅拌溶液中。在环境温度下搅拌混合物 1 小时。将混合物回流 4 小时,然后过滤。在减压下蒸发溶剂。使用柱色谱法(硅胶Merck 60,己烷/CH2Cl2 混合物)分离残余物得到3,4-二氯-1,2,5-噻二唑。
上下游产品信息
上游原料
下游产品
试剂价格
- A11738 · 250g
- 3,4-二氯-1,2,5-噻二唑, 99%3,4-Dichloro-1,2,5-thiadiazole, 99% — 3404元
- D3547 · 25G
- 3,4-二氯-1,2,5-噻二唑3,4-Dichloro-1,2,5-thiadiazole — 200元
供应商50 家
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