CAS: 6001-64-5; 1,1,1-Trichloro-2-Methyl-2-Propanol Hemihydrate

该化合物是一种有机化合物,其特点是氯化结构,包括碳原子所附的三个氯原子,有助于碳原子的再活性和各种化学工艺的潜在应用;该物质表面上是白色晶状固体,以其血清性质而著称,这意味着它可以吸收环境中的湿气,这体现在其乙酰水酸形式上;它主要用作其他化学品合成的中间体,也可以用作实验室环境中的溶剂或试剂;氯原子在其结构中的存在具有特定特性,例如密度和潜在毒性增加,需要小心处理和储存;此外,重要的是要考虑其环境影响和监管状况,因为氯化化合物可能对人类健康和生态系统造成危险;

英文名称1,1,1-Trichloro-2-Methyl-2-Propanol Hemihydrate
中文名称1,1,1-三氯-2-甲基-2-丙醇半水合物
IUPAC名称1,1,1-trichloro-2-methylpropan-2-ol hemihydrate
其它别名2-Propanol, 1,1,1-Trichloro-2-Methyl-, Hemihydrate; 1,1,1-Trichloro-2-Methyl-2-Propanolhemihydrate; Chlor
CAS编号6001-64-5
MFCD编号:MFCD02179352
EINECS号:611-927-0
FDA UNII编号:3X4P6271OX
分子式:C8H16Cl6O3
分子量:186.46
产品CID: 1576950
产品分类分析化学 → 标准品 → 农业和环境标准品

相似结构搜索
InChIKey: WRWLCXJYIMRJIN-UHFFFAOYSA-N
InChI=1S/2C4H7Cl3O.H2O/c2*1-3(2,8)4(5,6)7;/h2*8H,1-2H3;1H2…
计算化学: 氢键受体数2.0氢键供体数2.0可旋转键数0.0

物理性质

熔点75-79 °C
沸点167 °C
闪点100 °C
PH:4.5-6 (20°C, 7.7g/L in H2O)
PSA:29.46
LogP:2.0632
蒸汽压0.574 mmHg at 25 °C
溶解性Slightly Soluble In Water, Very Soluble In Ethanol (96 Per Cent), Soluble In Glycerol (85 Per Cent).
敏感性常温常压下稳定毒性很小，狗经口mLD238mg/kg。
外观形态白色至几乎白色结晶粉末、晶体和/或块状物
储存条件2-8°C

MSDS等安全信息

GHS象形图
GHS符号GHS07;
注释: Exclamation mark
危险类别急性毒性类别4(经口)
特定目标器官毒性 - 单次接触类别3
皮肤腐蚀/刺激类别2
严重眼刺激类别2
警示词Warning(警告)
危险描述H302 |吞咽有害.
H335 |可能引起呼吸道刺激.
H315 |造成皮肤刺激.
H319 |造成严重眼刺激.
防范说明P301+P312+P330
UN编号NONH for all modes of transport
危险品标志Xn
安全声明26-36/37/39
危险类别码22-36/37/38
WGK Germany3

欧盟法规

ECHA物质ECHA物质C&L通报REACH预注册

合成工艺路线路线简述

海关参考信息

2903130000-三氯甲烷
2905122000-异丙醇
2905143000-叔丁醇
2905590020-2-氯乙醇
💡 提示：海关信息按照顺序优先匹配，如需确认的海关信息，请参考相关资料。
详情请参考：📖 海关编码查询和海关进出口税则

专利信息

专利号:WO-2024022475-A1
优先权日:2022-07-28
标题:A pyridinyl substituted thiohydantoin pharmaceutical intermediate and its preparation method and use
发明人：TONG YOUZHI; MENG XIANGBING; ZHANG HUIHUI; XU RUO
权利人:SUZHOU KINTOR PHARMACEUTICALS INC
摘要:The present invention belongs to the technical field of pharmaceutical synthesis technology and relates to a pyridyl-substituted thioglycolide intermediate for pharmaceutical use and its preparation method and use. In particular, the present invention discloses compounds of formula (I), which can be used to prepare thioglycolide drugs, and solves the defects of the existing process such as harsh conditions and low yields. The present invention also discloses various preparation methods of compounds of formula (I), which involve novel processes for some upstream intermediates (for example, compounds of formula (II) in the form of carboxylic acids). In addition, the present invention discloses for the first time a method for the synthesis of compounds of formula (I) to obtain thioglycolide analogues by ring closing reaction with aryl isothiocyanate.