Benzoic acid, 3,4,5-tris(trifluoromethyl)- | 65537-90-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: Benzoic acid, 3,4,5-tris(trifluoromethyl)-
• 英文别名: 3,4,5-tris(trifluoromethyl)benzoic acid
• CAS: 65537-90-8
• 化学式: C₁₀H₃F₉O₂
• 分子量: 326.118
• InChiKey: XZRSCQBWPJVEGQ-UHFFFAOYSA-N

物化性质

• 沸点：
  227.4±40.0 °C(Predicted)
• 密度：
  1.610±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  21
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  37.3
• 氢给体数：
  1
• 氢受体数：
  11

反应信息

• 作为产物：
  描述：

  3,4,5-Tris(trifluoromethyl)benzonitrile 在 硫酸 作用下， 以 溶剂黄146 为溶剂， 生成 Benzoic acid, 3,4,5-tris(trifluoromethyl)-
  参考文献：
  名称：

  Lukmanov,V.G. et al., Journal of Organic Chemistry USSR (English Translation), 1977, vol. 13, # 10, p. 1979 - 1985

  摘要：

  DOI：

文献信息

• Method for Estimating S_N1 Rate Constants: Solvolytic Reactivity of Benzoates
  作者：Mirela Matić、Bernard Denegri、Olga Kronja

  DOI：10.1021/jo3013308

  日期：2012.10.19

  pentafluorobenzoate (PFB) and 2,4,6-trifluorobenzoate (TFB) leaving groups have been derived from the solvolysis rate constants of X,Y-substituted benzhydryl PFBs and TFBs measured in a series of aqueous solvents, by applying the LFER equation: log k = sf(Ef + Nf). The heterolysis rate constants of dianisylmethyl PFB and TFB, and those determined for 10 more dianisylmethyl benzoates in aqueous ethanol,

  五氟苯甲酸酯（PFB）和2,4,6-三氟苯甲酸酯（TFB）离开基团的核官能度是通过应用LFER方程从在一系列水性溶剂中测量的X，Y取代的苯甲基PFB和TFB的溶剂分解速率常数得出的：log k = s f（E f + N f）。二苯胺基甲基PFB和TFB的杂解速率常数，以及在乙醇水溶液中另外10种苯甲酰甲基苯甲酸酯的杂化速率常数，构成了一组参考苯甲酸酯，其实验ΔG with与ΔH correlat相关。（通过PCM量子化学方法计算）模型环氧环的形成。由于具有极好的相关性（r = 0.997），因此已经建立了计算取代苯甲酸酯LG的核官能度的方法，最终提供了一种测定给定溶剂中任何苯甲酸酯的S N 1反应性的方法。使用Δ ģ ⧧ VSΔ ħ ⧧的相关性，并考虑小号˚F基于相似性，已在90％，80％和70％的乙醇水溶液中确定了约70种苯甲酸酯的核官能度参数。计算得出的取代苯甲酸酯离去基团的固有壁垒
• FLUOROSURFACTANTS
  申请人：Hierse Wolfgang

  公开号：US20090264525A1

  公开（公告）日：2009-10-22

  The present invention relates to fatty acid esters of polyols or sulfonated fatty acid esters or sulfonated fatty acid amides containing at least one group Y, where Y stands for CF 3 —(CH 2 ) a —O—, SF 5 —, CF 3 —(CH 2 ) a —S—, CF 3 CF 2 S—, [CF 3 —(CH 2 ) a ] 2 N— or [CF 3 —(CH 2 ) a ]NH—, where a stands for an integer selected from the range from 0 to 5, or formula (I), where Rf stands for CF 3 —(CH 2 ) r —, CF 3 —(CH 2 ) r —O—, CF 3 —(CH 2 ) r —S—, CF 3 CF 2 —S—, SF 5 —(CH 2 ) t — or [CF 3 —(CH 2 ) r ] 2 N—, [CF 3 —(CH 2 ) r ]NH— or (CF 3 ) 2 N—(CH 2 ) r —, B stands for a single bond, O, NH, NR, CH 2 , C(O)—O, C(O), S, CH 2 —O, O—C(O), N—C(O), C(O)—N, O—C(O)—N, N—C(O)—N, O—SO 2 or SO 2 —O, R stands for alkyl having 1 to 4 C atoms, b stands for 0 or 1 and c stands for 0 or 1, q stands for 0 or 1, where at least one radical from b and q stands for 1, and r stands for 0, 1, 2, 3, 4 or 5, to processes for the preparation of these compounds, and to uses of these surface-active compounds.

  本发明涉及聚醇或磺化脂肪酸酯或磺化脂肪酸酰所含有至少一个基团Y的化合物，其中Y代表CF3—(CH2)a—O—，SF5—，CF3—(CH2)a—S—，CF3CF2S—，[CF3—(CH2)a]2N—或[CF3—(CH2)a]NH—，其中a代表从0到5的整数范围内选择的整数，或者式(I)，其中Rf代表CF3—(CH2)r—，CF3—(CH2)r—O—，CF3—(CH2)r—S—，CF3CF2—S—，SF5—(CH2)t—或[CF3—(CH2)r]2N—，[CF3—(CH2)r]NH—或(CF3)2N—(CH2)r—，B代表单键，O，NH，NR，CH2，C(O)—O，C(O)，S，CH2—O，O—C(O)，N—C(O)，C(O)—N，O—C(O)—N，N—C(O)—N，O—SO2或SO2—O，R代表含有1至4个碳原子的烷基，b代表0或1，c代表0或1，q代表0或1，其中至少一个来自b和q的基团为1，r代表0、1、2、3、4或5，以及制备这些化合物的方法和这些表面活性化合物的用途。
• [EN] PROCESS FOR THE PRODUCTION OF BIARYL COMPOUNDS<br/>[FR] PROCÉDÉ DE PRODUCTION DE COMPOSÉS BIARYLE
  申请人：DSM IP ASSETS BV

  公开号：WO2016008931A1

  公开（公告）日：2016-01-21

  Process for producing biaryl compounds by aerobic cross dehydrogenative coupling (CDC) of two arene groups comprising at least one aryl carbon-hydrogen bond, in the presence of a catalyst system comprising a palladium salt comprising at least one non-cyclopalladatable carboxylate anion and one or more non-beta-eliminatable, non-cyclopalladatable ligands comprising at least one N-donor atom, the one or more ligands having a 0.5/1 - 1.5/1 molar ratio of N-donor atoms relative to the Pd atoms.

  通过氧化交叉脱氢偶联（CDC）的方法，在至少含有一个芳基碳氢键的两个芳环基团之间，在催化剂系统的存在下，制备双芳基化合物，所述催化剂系统包括一种钯盐，该钯盐包括至少一种非环钯配体羧酸根和一种或多种不可β-消除、非环钯配体，该一种或多种配体包括至少一个N-供体原子，该一种或多种配体相对于Pd原子具有0.5/1-1.5/1的摩尔比。
• Fluorosurfactants
  申请人：Hierse Wolfgang

  公开号：US20100152081A1

  公开（公告）日：2010-06-17

  The invention relates to compounds comprising an aryl sulfonate group, a spacer and a Y group, wherein Y represents CF 3 —(CH 2 ) a —O—, SF 5 —, CF 3 —(CH 2 ) a —S—, CF 3 CF 2 S—, [CF 3 —(CH 2 ) a ] 2 N— or [CF 3 —(CH 2 ) a ]NH—, a represents a whole number selected from the range of 0 to 5 or (formula I), Rf represents CF 3 —(CH 2 ) r —, CF 3 —(CH 2 ) r —O—, CF 3 —(CH 2 ) r —S—, CF 3 CF 2 —S—, SF 5 —(CH 2 ) r — or [CF 3 —(CH 2 ) r ] 2 N—, [CF 3 —(CH 2 ) r ]NH— or (CF 3 ) 2 N—(CH 2 ) r —, B represents a simple bond, O, NH, NR, CH 2 , C(O)—O, C(O), S, CH 2 —O, O—C(O), N—C(O)1C(O)—N, O—C(O)—N, N—C(O)—N, O—SO 2 or SO 2 —O, R represents alkyl having 1 to 4 C-atoms, b represents 0 or 1 and c represents 0 or 1, q represents 0 or 1, at least one radical from b and q represents 1, and r represents 0, 1, 2, 3, 4 or 5. The invention also relates to a method for the production of said compounds and to the uses of said surface-active compounds.

  本发明涉及一种化合物，其包括苯基磺酸酯基、间隔基和Y基，其中Y代表CF3—(CH2)a—O—、SF5—、CF3—(CH2)a—S—、CF3CF2S—、[CF3—(CH2)a]2N—或[CF3—(CH2)a]NH—，a代表从0到5的整数或（公式I），Rf代表CF3—(CH2)r—、CF3—(CH2)r—O—、CF3—(CH2)r—S—、CF3CF2—S—、SF5—(CH2)r—或[CF3—(CH2)r]2N—、[CF3—(CH2)r]NH—或(CF3)2N—(CH2)r—，B代表简单键、O、NH、NR、CH2、C(O)—O、C(O)、S、CH2—O、O—C(O)、N—C(O)1C(O)—N、O—C(O)—N、N—C(O)—N、O—SO2或SO2—O，R代表具有1至4个碳原子的烷基，b代表0或1，c代表0或1，q代表0或1，b和q中至少有一个基团为1，r代表0、1、2、3、4或5。本发明还涉及一种制备该化合物的方法以及该表面活性化合物的用途。
• Process for the production of biaryl compounds
  申请人：DSM IP Assets B.V.

  公开号：US10040732B2

  公开（公告）日：2018-08-07

  Process for producing biaryl compounds by aerobic cross dehydrogenative coupling (CDC) of two arene groups comprising at least one aryl carbon-hydrogen bond, in the presence of a catalyst system comprising a palladium salt comprising at least one non-cyclopalladatable carboxylate anion and one or more non-beta-eliminatable, non-cyclopalladatable ligands comprising at least one N-donor atom, the one or more ligands having a 0.5/1-1.5/1 molar ratio of N-donor atoms relative to the Pd atoms.

  在催化剂体系存在下，通过两个包含至少一个芳基碳-氢键的炔基团的有氧交叉脱氢偶联（CDC）生产双芳基化合物的工艺，该催化剂体系包含钯盐，该钯盐包含至少一个非环消旋羧酸根阴离子和一个或多个包含至少一个N-取代基原子的非beta-消除性、非环消旋配体，该一个或多个配体的N-取代基原子相对于钯原子的摩尔比为0.5/1-1.5/1。