基本描述

别名	4-甲苯磺酸一水合物 \| 甲苯-4-磺酸一水合物 \| p-甲苯磺酸一水合物
英文别名	4-methylbenzenesulfonic acid;hydrate \| ptoluene sulfonic acid \| p-Toluene sulfonic acid hydrate \| p-Toluenesulfonic acid monohydrate \| p-toluene sulfonate hydrate \| p-Toluenesulphonic acid monohydrate \| p-toluene-sulphonic acid monohydrate \| p-toluensulph
规格或纯度	≥98%
英文名称	p-Toluenesulfonic acid monohydrate
生化机理	对甲苯磺酸一水合物是有机合成中的一种有机可溶性酸催化剂。该催化剂可用于羧酸的酯化或酯的酯交换反应。该化合物还被用作酮和醛还原胺化反应的还原剂。在对甲苯磺酸一水合物的存在下，通过缩合反应合成了新型的去氮黄素-胆甾烷杂化物。在对甲苯磺酸一水合物的存在下，还合成了 2-苯基乙基 alpha-葡萄糖苷。
储存温度	充氩
运输条件	常规运输
产品介绍	有机合成、测定伯胺类、染料工业。易溶于水、醇和醚，极易潮解，易使棉织物、木材、纸张等碳水化合物脱水而碳化，难溶于苯和甲苯。碱熔时生成对甲酚。本品有时会以含1分子结晶水或4分子结晶水存在。 p-Toluenesulfonic acid monohydrate, an oxonium salt, is an inexpensive and easy to handle organic catalyst used in organic synthesis. The study of its crystalline structure shows that it is monoclinic with P21/c space group. Its solubility in aqueous sulfuric acid solutions has been studied p-Toluenesulfonic acid monohydrate (p-TsOH·H2O) may be used as a catalyst in the synthesis of the following: · Unsymmetrical benzils. · Highly substituted piperidines. · 1,3,5-Trisubstituted benzenes by trimerization of alkynes. · Triazoloquinazolinone and benzimidazoquinazolinone derivatives. · 1,3,5-Trisubstituted pyrazoles derivatives. · Selenated ketene dithioacetals

AI解读

名称和识别符

PubChem SID	504759109
EC号	203-180-0
分子类型	小分子
IUPAC Name	4-methylbenzenesulfonic acid;hydrate
INCHI	InChI=1S/C7H8O3S.H2O/c1-6-2-4-7(5-3-6)11(8,9)10;/h2-5H,1H3,(H,8,9,10);1H2
InChi Key	KJIFKLIQANRMOU-UHFFFAOYSA-N
Canonical SMILES	CC1=CC=C(C=C1)S(=O)(=O)O.O
Isomeric SMILES	CC1=CC=C(C=C1)S(=O)(=O)O.O
WGK Germany	1
RTECS	DB7164000
PubChem CID	521998
UN Number	2585
Packing Group	III
分子量	190.22
Beilstein号	3568023
Reaxy-Rn	3568023

化学和物理性质

溶解性	Soluble in water, alcohols, and other polar organic solvents.
密度	1.24
敏感性	易吸潮
闪点(℉)	302°F
闪点(℃)	150℃
沸点	140 °C/20 mmHg
熔点	103-107℃
分子量	190.220 g/mol
XLogP3
氢键供体数Hydrogen Bond Donor Count	2
氢键受体数Hydrogen Bond Acceptor Count	4
可旋转键计数Rotatable Bond Count	1
精确质量Exact Mass	190.03 Da
单同位素质量Monoisotopic Mass	190.03 Da
拓扑极表面积Topological Polar Surface Area	63.800 Å²
重原子数Heavy Atom Count	12
形式电荷Formal Charge	0
复杂度Complexity	206.000
同位素原子数Isotope Atom Count	0
定义的原子立体中心计数Defined Atom Stereocenter Count	0
未定义的原子立体中心计数Undefined Atom Stereocenter Count	0
定义的键立体中心计数Defined Bond Stereocenter Count	0
未定义的键立体中心计数Undefined Bond Stereocenter Count	0
所有立体化学键的总数The total count of all stereochemical bonds	0
共价键合单元计数Covalently-Bonded Unit Count	2

安全和危险性（GHS）

象形图	GHS05, GHS07
信号词	Danger
危险声明	H335: 可能引起呼吸道刺激 H314: 造成严重的皮肤灼伤和眼睛损伤 H412: 对水生生物有害并具有长期持续影响 H290: 可能腐蚀金属
预防措施声明	P305+P351+P338: 如进入眼睛：用水小心冲洗几分钟。如戴隐形眼镜并可方便地取出，取出隐形眼镜。继续冲洗。 P280: 戴防护手套/穿防护服/戴防护眼罩/戴防护面具。 P310: 立即致电解毒中心或医生。 P501: 将内容物/容器处理到。。。 P303+P361+P353: 如皮肤（或头发）沾染：立即脱掉所有沾染的衣服。用水清洗皮肤/淋浴。 P304+P340: 如误吸入：将人转移到空气新鲜处，保持呼吸舒适体位。 P363: 再次使用之前，请清洗受污染的衣物。
WGK Germany	1
RTECS	DB7164000
Reaxy-Rn	3568023
Class	8
Merck Index	9533
个人防护装备	dust mask type N95 (US),Eyeshields,Faceshields,Gloves

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J2222529	分析证书	22-08-08	T305333
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