3-(4-甲基苯甲酰)丙酸 (HCID 244162)

名称与标识

首选名称: 4-(4-Methylphenyl)-4-oxobutanoic acid
IUPAC: 4-(4-methylphenyl)-4-oxobutanoic acid
中文名: 3-(4-甲基苯甲酰)丙酸
英文名: 3-(4-Methylbenzoyl)propionic acid
分子式: C11H12O3
分子量: 192.21

名称与别名

4619-20-94-Oxo-4-(p-tolyl)butanoic acid4-(4-Methylphenyl)-4-oxobutanoic acidPropionic acid, 3-p-toluoyl-ZYB7JU7CMX3-p-Toluoylpropionic acidNSC-54788beta-(4-Methylbenzoyl)propionic acid4-methyl-gamma-oxobenzenebutanoic acid.BETA.-(4-METHYLBENZOYL)PROPIONIC ACID4-METHYL-.GAMMA.-OXOBENZENEBUTANOIC ACIDZOLPIDEM TARTRATE IMPURITY C [EP IMPURITY]

展开更多名称

唑吡坦杂质11唑吡坦EP杂质C酒石酸唑吡坦杂质84-氧代-4-对甲苯丁酸4-甲基-γ-氧代苯丁酸3-(4-甲基苯甲酰)丙酸3-(4-甲基苯酰基)丙酸3-(4-甲基苯甲酰基)丙酸3-(4-甲基苯甲酰)丙酸,98%4-(4-甲基苯基)-4-氧代丁酸3-(4-METHYLBENZOYL)PROPANOIC ACIDAURORA 7994AKOS BB-9554AKOS BBS-00003761Zolpidem Impurity 11Zolpidem EP Impurity CTolyoyl Propionic acidTolyloyl Propionic AcidMethylbenzoylpropionicacid

ZOLPIDEM TARTRATE IMPURITY C (EP IMPURITY)RefChem:514417610-285-93-(4-Methylbenzoyl)propionic acid4-(4-Methylphenyl)-4-oxobutyric acidMFCD00020541UNII-ZYB7JU7CMXBenzenebutanoic acid, 4-methyl-gamma-oxo-

数据库标识

CAS: 4619-20-9
PubChem CID: 244162
DTXSID: DTXSID00288225
ChEMBL: CHEMBL1483046
UNII: ZYB7JU7CMX
EC Number: 610-285-9
Nikkaji: J27.619G

性质

结构计算性质

XLogP: 1.9
极性表面积: 54.4 Å²
氢键供体: 1
氢键受体: 3
可旋转键: 4
重原子: 14
形式电荷: 0
复杂度: 215

物理化学性质

熔点: 127 · 127-130 °C(lit.)
沸点: 288.19 °C · 288.19°C (rough estimate)
密度: 1.143 · 1.1430 (rough estimate)
折射率: 1.534 · 1.5340 (estimate)
储存条件: Sealed in dry,Room Temperature
形态: powder to crystal
酸度系数(pKa): 4.57 · 4.57±0.17(Predicted)
颜色: White to Almost white
水溶解性: insoluble
BRN: 2099653 · 2099653
InChI: 1S/C11H12O3/c1-8-2-4-9(5-3-8)10(12)6-7-11(13)14/h2-5H,6-7H2,1H3,(H,13,14)
InChIKey: OEEUWZITKKSXAZ-UHFFFAOYSA-N
SMILES: Cc1ccc(cc1)C(=O)CCC(O)=O
CAS 数据库: 4619 · 4619-20-9(CAS DataBase Reference)

安全与法规

GHS分类

GHS Classification · 5 条

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

Aggregated GHS information provided per 45 reports by companies from 5 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 CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.8%)

安全数据

wgk: 3
存储类别: 11 - Combustible Solids
安全说明: 26-36
海关编码: 2915601990
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

化学与工业

应用领域

用途3-(4-甲基苯甲酰)丙酸可用于有机合成及科研实验中。

制备方法 · 1 条

生产方法以丁二酸酐和甲苯为原料合成3-(4-甲基苯甲酰)丙酸的一般步骤如下：将75.7 g丁二酸酐溶解于457.5 mL甲苯中。在搅拌下，分批加入220.5 g无水三氯化铝（AlCl3）。维持反应混合物温度在50-60℃范围内。反应2小时后，通过薄层色谱（TLC）监测反应完成情况。在剧烈搅拌下，将反应混合物缓慢滴加至1250 mL 1 mol/L的冰盐酸中。滴加过程中，逐渐有乳状固体析出。滴加完毕后，继续搅拌混合物0.5小时，随后进行过滤。滤饼依次用甲苯和冰水洗涤，然后用50 mL乙酸乙酯进行抽滤。将所得溶液缓慢加入500 mL石油醚中，诱导结晶。搅拌0.5小时后，过滤收集晶体，并于40℃下干燥2小时，得到144 g化合物II（中间体），产率为99.3%。[化合物II中间体]为白色固体。参考文献：[1] Organic Letters, 2016, vol. 18, # 3, p. 504 - 507[2] Patent: CN107628947, 2018, A. Location in patent: Paragraph 0053; 0054; 0055; 0056; 0057[3] Russian Journal of General Chemistry, 2014, vol. 84, # 9, p. 1825 - 1829[4] Zhurnal Obshchei Khimii, 2014, vol. 84, # 9, p. 1825 - 1829,5[5] Molecules, 2018, vol. 23, # 3,

上下游产品信息

上游原料

4-氧代-4-对甲苯基丁酸乙酯 trans-3-(4-甲基苯甲酰)丙烯酸对甲苯基溴化镁 4-(4-甲基苯基)-4-氧代丁酸甲酯丁二酸酐甲苯

下游产品

6-(4-甲基苯基)-4,5-二氢-3(2H)-哒嗪酮

试剂价格

A10290 · 5g: 3-(4-甲基苯甲酰)丙酸, 98%3-(4-Methylbenzoyl)propionic acid, 98% — 362元
M1377 · 5G: 4-(4-甲基苯基)-4-氧代丁酸4-(4-Methylphenyl)-4-oxobutyric Acid — 270元