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2-(4-羟基苯甲酰)苯甲酸 | 85-57-4

2-(4-羟基苯甲酰)苯甲酸
2-(4-Hydroxybenzoyl)benzoic acid
85-57-4
C14H10O4
242.226804256439
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:2-(4-羟基苯甲酰)苯甲酸结构式
6814
名称和标识符
MDL MFCD00016507
InChIKey YGTUPRIZNBMOFV-UHFFFAOYSA-N
Inchi 1S/C14H10O4/c15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18/h1-8,15H,(H,17,18)
SMILES O=C(C1C(C(C2C=CC(O)=CC=2)=O)=CC=CC=1)O
BRN 2116114
别名信息
- 中文别名 -
  • 2-(4-羟基苯甲酰)苯甲酸
  • 2-(4-羟基苯甲酰基)-苯甲酸
  • 吩噻嗪-10-羰酰氯
  • 2-(2-甲苯基)异烟酸
- 英文别名 -
  • 2-(4-Hydroxybenzoyl)benzoic acid
  • 2-(4-hydroxybenzoyl)-benzoicaci
  • o-(p-hydroxybenzoyl)-benzoicaci
  • o-(p-hydroxybenzoyl)benzoicacid
  • phthaleinacid
  • 2-(P-HYDROXYBENZOYL)BENZOIC AC ID
  • AKOS B028764
  • 2-(4-hydroxybenzoyI)benzoic acid
  • 2-(4-Hydroxy-benzoyl)benzoic acid
  • 2-(2-METHYLPHENYL)-ISONICOTINIC ACID
  • 2-(4-Hydroxy-benzoyl)-benzoesaeure
  • 2-(4-hydroxy-benzoyl)-benzoic acid
  • 4'-Hydroxybenzophenone-2-carboxylic acid
  • 4'-Oxy-benzophenon-carbonsaeure-(2)
  • Hibenzate
  • Benzoicacid, o-(p-hydroxybenzoyl)- (6CI,7CI,8CI)
  • 2-(4'-Hydroxybenzoyl)benzoic acid
  • 4'-Hydroxy-2-benzoylbenzoic acid
  • NSC 122980
  • NSC 57609
  • Phthalein acid
  • o-(p-Hydroxybenzoyl)benzoic acid
  • Hybenzoate
  • Benzoic acid, 2-(4-hydroxybenzoyl)-
  • 2-(4-Hydroxybenzoyl)-Benzoic Acid
  • BENZOIC ACID, o-(p-HYDROXYBENZOYL)-
  • Benzoic acid, p-(p-hydroxybenzoyl)-
  • 2-[(4-hydroxyphenyl)carbonyl]benzoic acid
  • 2-(p-Hydroxybenzoyl)benzoic acid
  • U7255OO1G6
  • WLN: QVR BVR DQ
  • 3-1
  • 2-(4-hydroxybenzoyl)benzoic acid, AldrichCPR
  • 2-(4'-HYDROXYBENZOYL)BENZOIC ACID
  • SCHEMBL63564
  • STK350538
  • UNII-U7255OO1G6
  • CS-W021410
  • 4'-HYDROXY-2-BENZOYLBENZOIC ACID
  • 2-(4-Hydroxybenzoyl)benzoicacid
  • CHEMBL84525
  • BDBM50145805
  • 2-(4-hydroxybenzoyl)benzoesyre
  • PS-5274
  • SR-01000944843-1
  • F20344
  • EINECS 201-616-4
  • LS-37536
  • MFCD00016507
  • BRN 2116114
  • DTXSID0075360
  • AKOS000313023
  • NSC-122980
  • NSC-57609
  • AI3-22141
  • NSC57609
  • AC-494
  • NSC122980
  • YGTUPRIZNBMOFV-UHFFFAOYSA-N
  • W-200566
  • EN300-230459
  • Z276118976
  • HIBENZATE [INN]
  • 2-(4-Hydroxy-benzoyl)-benzoic acid
  • SR-01000944843
  • 85-57-4
  • A841367
  • FT-0631401
  • 3-10-00-04429 (Beilstein Handbook Reference)
  • 2-(4-Hydroxybenzoyl)benzoic acid (ACI)
  • Benzoic acid, o-(p-hydroxybenzoyl)- (6CI, 7CI, 8CI)
  • 2-(4′-Hydroxybenzoyl)benzoic acid
  • 4′-Hydroxy-2-benzoylbenzoic acid
物化性质
实验特性
LogP 2.32140
PSA 74.60000
折射率 1.5201 (20 C)
沸点 512.6°C at 760 mmHg
熔点 306-310°C
闪点 277.9 °C
颜色与性状 白色粉末
密度 1.356
计算特性
精确分子量 242.05800
氢键供体数量 2
氢键受体数量 4
可旋转化学键数量 3
同位素质量 242.057909
重原子数量 18
复杂度 318
同位素原子数量 0
确定原子立构中心数量 0
不确定原子立构中心数量 0
确定化学键立构中心数量 0
不确定化学键立构中心数量 0
共价键单元数量 1
疏水参数计算参考值(XlogP) 2.1
互变异构体数量 4
表面电荷 0
拓扑分子极性表面积 74.6
国际标准相关数据
EINECS 122980
海关数据
海关编码 2918990090
海关数据

中国海关编码:

2918990090

概述:

2918990090. 其他含其他附加含氧基羧酸(包括酸酐、酰卤化物、过氧化物和过氧酸及该税号的衍生物). 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:30.0%

申报要素:

品名, 成分含量, 用途

Summary:

2918990090. other carboxylic acids with additional oxygen function and their anhydrides, halides, peroxides and peroxyacids; their halogenated, sulphonated, nitrated or nitrosated derivatives. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%

合成路线

合成路线:1 步

反应条件:
参考文献:
The discovery of 1,2,3,9b-tetrahydro-5H-imidazo[2,1-a]isoindol-5-ones as a new class of respiratory syncytial virus (RSV) fusion inhibitors. Part 1
Bond, Silas; et al, Bioorganic & Medicinal Chemistry Letters, 2015, 25(4), 969-975

合成路线:1 步

反应条件:
参考文献:
MCM-41 Supported Phosphotungstic Acid for the Hydroxyalkylation of Phenol to Phenolphthalein
Jha, Ajay; et al, Industrial & Engineering Chemistry Research, 2012, 51(10), 3916-3922

合成路线:2 步

反应条件:
参考文献:
Non-Peptidic Small-Molecule Inhibitors of the Single-Chain Hepatitis C Virus NS3 Protease/NS4A Cofactor Complex Discovered by Structure-Based NMR Screening
Wyss, Daniel F.; et al, Journal of Medicinal Chemistry, 2004, 47(10), 2486-2498

合成路线:1 步

反应条件:
参考文献:
Rational Design of a Near-Infrared Fluorescent Probe Based on a Pyridazinone Scaffold
Zhou, Tongliang; et al, European Journal of Organic Chemistry, 2017, 2017(22), 3274-3281

合成路线:1 步

参考文献:
Rational Design of Fluorescent Phthalazinone Derivatives for One- and Two-Photon Imaging
Yang, Lingfei; et al, Chemistry - A European Journal, 2016, 22(35), 12363-12370

合成路线:3 步

反应条件:
参考文献:
Studies on synthetic and structural characterization of new fluorine substituted phthalides of pharmaceutical interest
Chamoli, Tanu; et al, Journal of Enzyme Inhibition and Medicinal Chemistry, 2012, 27(5), 748-757

合成路线:3 步

反应条件:
参考文献:
Studies on synthetic and structural characterization of new fluorine substituted phthalides of pharmaceutical interest
Chamoli, Tanu; et al, Journal of Enzyme Inhibition and Medicinal Chemistry, 2012, 27(5), 748-757

合成路线:1 步

反应条件:
参考文献:
Small-Molecule Inhibitors of the MDM2-p53 Protein-Protein Interaction Based on an Isoindolinone Scaffold
Hardcastle, Ian R.; et al, Journal of Medicinal Chemistry, 2006, 49(21), 6209-6221

合成路线:1 步

反应条件:
参考文献:
3,3-Diarylphthalides. Part I. Friedlaender reaction of 3'-alkylphenolphthaleins
Ruminski, J. K., Polish Journal of Chemistry, 1997, 71(7), 908-914

合成路线:1 步

反应条件:
参考文献:
3,3-Diarylphthalides. Part I. Friedlaender reaction of 3'-alkylphenolphthaleins
Ruminski, J. K., Polish Journal of Chemistry, 1997, 71(7), 908-914

合成路线:1 步

反应条件:
参考文献:
An Alternative Method for the Synthesis of γ-Lactones by Using Cesium Fluoride-Celite/Acetonitrile Combination
Mohammed Khan, Khalid; et al, Synthetic Communications, 2003, 33(19), 3435-3453

合成路线:2 步

反应条件:
参考文献:
Studies on synthetic and structural characterization of new fluorine substituted phthalides of pharmaceutical interest
Chamoli, Tanu; et al, Journal of Enzyme Inhibition and Medicinal Chemistry, 2012, 27(5), 748-757

合成路线:1 步

反应条件:
参考文献:
Non-Peptidic Small-Molecule Inhibitors of the Single-Chain Hepatitis C Virus NS3 Protease/NS4A Cofactor Complex Discovered by Structure-Based NMR Screening
Wyss, Daniel F.; et al, Journal of Medicinal Chemistry, 2004, 47(10), 2486-2498

合成路线:1 步

反应条件:
参考文献:
Studies on synthetic and structural characterization of new fluorine substituted phthalides of pharmaceutical interest
Chamoli, Tanu; et al, Journal of Enzyme Inhibition and Medicinal Chemistry, 2012, 27(5), 748-757

合成路线:1 步

反应条件:
参考文献:
A step further in the discovery of phthalein derivatives as thymidylate synthase inhibitors
Calo, Samuele; et al, ARKIVOC (Gainesville, 2004, (5), 382-396

合成路线:2 步

反应条件:
参考文献:
The discovery of 1,2,3,9b-tetrahydro-5H-imidazo[2,1-a]isoindol-5-ones as a new class of respiratory syncytial virus (RSV) fusion inhibitors. Part 1
Bond, Silas; et al, Bioorganic & Medicinal Chemistry Letters, 2015, 25(4), 969-975

合成路线:1 步

反应条件:
参考文献:
3,3-Diarylphthalides. Part I. Friedlaender reaction of 3'-alkylphenolphthaleins
Ruminski, J. K., Polish Journal of Chemistry, 1997, 71(7), 908-914
相关文献
专业数据库参考
PubChemId 6814
参考资料
Beilstein H187146
化合物详情(旧版)

物理化学性质

外观  白色粉末
熔点 213-218

产品用途

应用领域







上下游产品信息




化学品安全说明书(MSDS)



储运特性





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