(4-羧苯基)硫脲 (HCID 736216)

名称与标识

首选名称: 4-Thioureidobenzoic acid
IUPAC: 4-(carbamothioylamino)benzoic acid
中文名: (4-羧苯基)硫脲
英文名: (4-CARBOXYPHENYL)THIOUREA
分子式: C8H8N2O2S
分子量: 196.23

名称与别名

4-Thioureidobenzoic acid7366-56-54-(2-Thioureido)benzoic acid4-carboxyphenylthiourea4-[(Aminothioxomethyl)amino]benzoic acidHHU9SXZ44Xn-(4-carboxyphenyl)thioureaEINECS 230-910-5NSC-49255Benzoic acid, 4-[(aminothioxomethyl)amino]-(P-CARBOXYPHENYL)THIOUREADTXSID40223872

展开更多名称

对羧基苯基硫脲4-羧基苯基硫脲(4-苯基)硫脲4-硫脲基苯甲酸(4-羧苯基)硫脲N-(4-羧苯基)硫脲(4-羧苯基)硫脲,97%1-(4-羧基苯基)-2-硫脲PERFEMIKER]对羧基苯基硫脲,97%RARECHEM AL BO 04444-Thioureidobenzoicaci4-Thioureidobenzoicacid(4-CARBOXYPHENYL)THIOUREA1-(4-CARBOXYPHENY)-2-THIOUREAPhenylthiourea-4-carboxylicacid

NSC 492554-((AMINOTHIOXOMETHYL)AMINO)BENZOIC ACIDBENZOIC ACID, 4-((AMINOTHIOXOMETHYL)AMINO)-RefChem:527019DTXCID70146363230-910-54-(carbamothioylamino)benzoic acid1-(4-carboxyphenyl)-2-thiourea

数据库标识

CAS: 7366-56-5
PubChem CID: 736216
DTXSID: DTXSID40223872
UNII: HHU9SXZ44X
EC Number: 230-910-5
Nikkaji: J212.363K

性质

结构计算性质

XLogP: 1.3
极性表面积: 107 Å²
氢键供体: 3
氢键受体: 3
可旋转键: 2
重原子: 13
形式电荷: 0
复杂度: 212

物理化学性质

熔点: 255 °C · 255 °C
沸点: 394.3 · 394.3±44.0 °C(Predicted)
密度: 1.508 · 1.508±0.06 g/cm3(Predicted)
储存条件: 2 · 2-8°C(protect from light)
酸度系数(pKa): 4.04 · 4.04±0.10(Predicted)
外观: White to off-white Solid
BRN: 2805627 · 2805627
CAS 数据库: 7366 · 7366-56-5(CAS DataBase Reference)

安全与法规

GHS分类

GHS Classification · 5 条

Danger

H301 (88.6%): Toxic if swallowed [Danger Acute toxicity, oral]；H315 (11.4%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (88.6%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H319 (11.4%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (11.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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

Hazard Classes and CategoriesAcute Tox. 3 (88.6%)；Skin Irrit. 2 (11.4%)；Skin Sens. 1 (88.6%)；Eye Irrit. 2 (11.4%)；STOT SE 3 (11.4%)

安全数据

包装类别: III
危险等级: IRRITANT
安全说明: 26-36/37/39
海关编码: 29309090
危险类别码: 22-36/37/38
危险品运输编号: 2811

化学与工业

制备方法 · 1 条

生产方法以4-(3-苯甲酰基硫脲基)苯甲酸（7）（10.0 mmol）为原料，与10%氢氧化钠溶液（10.0 mmol）在20 mL水中混合。将反应混合物加热回流30分钟。反应完成后，冷却至室温，用盐酸中和。过滤收集生成的固体产物，用水洗涤，干燥后从丁醇中重结晶，得到白色粉末状(4-羧苯基)硫脲，产率93%。产物表征数据如下：熔点>300℃；红外光谱（KBr, cm-1）νmax 3440, 3339, 3279, 3170, 1684, 1291；核磁共振氢谱（300 MHz, DMSO-d6）δ 12.72（1H, br s, COOH）, 9.96（1H, s, NH）, 7.54-7.90（4H, m, ArH）, 3.37（1H, s, NH2）；质谱（EI, 70 eV）m/z 196（10）, 179（98）, 162（98）, 134（75）, 120（95）, 92（35）；元素分析计算值（C8H8N2O2S, 196.23）：C, 48.97; H, 4.11; N, 14.28；实测值：C, 48.84; H, 4.07; N, 14.24。参考文献：[1] Research on Chemical Intermediates, 2017, vol. 43, # 11, p. 6299 - 6315[2] Journal of the American Chemical Society, 1934, vol. 56, p. 1408[3] Journal of Medicinal Chemistry, 1997, vol. 40, # 12, p. 1901 - 1905[4] European Journal of Medicinal Chemistry, 2015, vol. 102, p. 387 - 397

上下游产品信息

上游原料

4-羧基苯基异硫氰酸酯 4-氨基苯甲酸盐酸盐苯甲酰基异硫氰酸酯对氨基苯甲酸

试剂价格

XW73665653 · 25G: 对羧基苯基硫脲 — 1360元
XW73665652 · 5G: 对羧基苯基硫脲 — 410元

供应商50 家

上海衡新化工科技有限公司13917104483; 13917104483 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

广州佳途科技股份有限公司81960175 18933936954 · [email protected]

河南赢创生物科技有限公司16650615803 · [email protected]

上海腾准生物科技有限公司19821570922 · [email protected]

关联笔记

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(4-羧苯基)硫脲

基本信息