(3-chlorophenyl)(phenyl)(pyridin-2-yl)methanol | 131081-15-7

• 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: (3-chlorophenyl)(phenyl)(pyridin-2-yl)methanol
• 英文别名: (3-chlorophenyl)(phenyl)(pyridine-2-yl)-methanol；(3-chloro-phenyl)-phenyl-[2]pyridyl-methanol；(3-Chlor-phenyl)-phenyl-[2]pyridyl-methanol；(3-Chlorophenyl)-phenyl-pyridin-2-ylmethanol
• CAS: 131081-15-7
• 化学式: C₁₈H₁₄ClNO
• 分子量: 295.768
• InChiKey: RMXGMRADBOFAGV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  21
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  33.1
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  (3-chlorophenyl)(phenyl)(pyridin-2-yl)methanol 在 氢碘酸 、 potassium acetate 、 XPhos Pd G₃ 、 溶剂黄146 、 苯基锂 作用下， 以 四氢呋喃 、 二丁醚 、 N,N-二甲基甲酰胺 为溶剂， 反应 7.25h， 生成 2-[1-phenyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyridine
  参考文献：
  名称：

  封装型伪三（杂配）铱（III）发射体的配体设计和制备、光物理性质和器件性能

  摘要：

  有机分子 2-(1-苯基-1-(吡啶-2-基)乙基)-6-(3-(1-苯基-1-(吡啶-2-基)乙基)苯基)吡啶 ( H 3 L ) 被设计、制备并用于合成封装型伪三(杂配)铱(III)衍生物Ir(κ 6 - fac-C,C',C"-fac-N,N ' ,N" - L）。它的形成是由于杂环与铱中心的配位以及苯基的邻-CH键活化而发生的。二聚体 [Ir(μ-Cl)(η 4 -COD)] 2适合制备 [Ir(9h)] 类化合物（9h = 9-电子供体六齿配体），但 Ir(acac) 3是更合适的起始材料。反应在1-苯基乙醇中进行。与后者相反，2-乙氧基乙醇促进金属羰基化，抑制H 3 L的完全配位。配合物 Ir(κ 6 - fac-C,C',C"-fac-N,N ' ,N"- L) 是一种光激发磷光发射体，已被用来制造四种黄光发射器件，1931 CIE (x :y) ∼ (0.52:0.48) 最大波长为

  DOI：

  10.1021/acs.inorgchem.2c04106
• 作为产物：
  描述：

  2-苯甲酰吡啶 、 alkaline earth salt of/the/ methylsulfuric acid 在 乙醚 作用下， 生成 (3-chlorophenyl)(phenyl)(pyridin-2-yl)methanol
  参考文献：
  名称：

  Central Stimulants. α,α-Disubstituted 2-Piperidinemethanols and 1,1-Disubstituted Heptahydroöxazolo [3,4-a]pyridines

  摘要：

  DOI：

  10.1021/ja01559a066

文献信息

• Organic Electroluminescent Materials and Devices
  申请人：Universal Display Corporation

  公开号：US20200255464A1

  公开（公告）日：2020-08-13

  A compound comprising a hexadentate ligand of Formula I coordinated to a metal selected from the group consisting of iridium, rhodium, and osmium wherein rings A, D, and E are independently a 5-membered or 6-membered heteroaryl ring, or a 6-membered aryl ring; rings B, C, and F are independently 6-membered heteroaryl ring, or a 6-membered aryl ring; T 1 , T 2 , T 3 , T 4 , T 5 , and T 6 are independently selected from C or N, wherein two to four of T 1 to T 6 are C, and two to four of T 1 to T 6 are N; Z 1 , Z 2 , Z 3 , and Z 4 are independently selected from C or N, wherein if Z 1 and Z 2 are each N then T 1 is a carbene carbon and two of T 2 to T 6 are N; J 1 to J 11 are independently selected from C or N, wherein if any one of J 1 to J 4 is N then ring F has no more than three N, if any one of J 5 to J 7 is N then ring B has no more than three N, or if any one of J 8 to J 11 is N then is N then ring C has no more than three N; Y 1 is selected from the group consisting of CR 1 , SiR 1 , B, or N; Y 2 is selected from the group consisting of CR 2 , SiR 2 , B, or N; W 1 is selected from the group consisting of a direct bond, O, S, CR 3 R 4 , SiR 3 R 4 , BR 3 , and NR N1 ; W 2 is selected from the group consisting of a direct bond, O, S, CR 3 R 4 , SiR 3 R 4 , BR 3 , and NR N2 ; W 3 is selected from the group consisting of a direct bond, O, S, CR 3 R 4 , SiR 3 R 4 , BR 3 , and NR N3 ; R N1 , R N2 , and R N3 are independently selected from the group consisting of hydrogen, deuterium, alkyl, aryl, and combinations thereof; wherein R N1 optionally joins with ring A or a J 5 carbon of ring B to form a fused ring R N2 optionally joins with a J 7 carbon of ring B or a J 8 carbon of ring C to form a fused ring, and R N3 optionally joins with ring A or a J 1 carbon of ring J 3 to form a fused ring; R 1 , R 2 , R 3 , and R 4 are independently hydrogen or a substituent selected from the group consisting of deuterium, fluorine, alkyl, cycloalkyl, aryl, heteroaryl, nitrile, sulfanyl, and combinations thereof; wherein any of R 1 , R 2 , R 3 , and R 4 optionally joins with any of Ring A, Ring D, Ring E, or a J 1 -J 11 carbon to form a fused ring; R A to R F independently represent mono to the maximum allowable substitution, or no substitution; each R A to R F is independently a hydrogen or a substituent selected from the group consisting of deuterium, halogen, alkyl, cycloalkyl, heteroalkyl, heterocycloalkyl, arylalkyl, alkoxy, aryloxy, amino, silyl, alkenyl, cycloalkenyl, heteroalkenyl, alkynyl, aryl, heteroaryl, acyl, carboxylic acid, ether, ester, nitrile, isonitrile, sulfanyl, sulfinyl, sulfonyl, phosphino, and combinations thereof, and any two adjacent substituents R A to R F are optionally joined to form a fused ring.

  化合物包括配体的配方I与从铱、铑和锇中选择的金属配位，其中环A、D和E分别是5-成员或6-成员的杂芳环，或6-成员的芳基环；环B、C和F分别是6-成员的杂芳环，或6-成员的芳基环；T1、T2、T3、T4、T5和T6分别选择自C或N，其中T1到T6中的两到四个是C，T1到T6中的两到四个是N；Z1、Z2、Z3和Z4分别选择自C或N，如果Z1和Z2各为N，则T1是卡宾碳，T2到T6中的两个是N；J1到J11分别选择自C或N，如果J1到J4中的任何一个是N，则环F中的N不超过三个，如果J5到J7中的任何一个是N，则环B中的N不超过三个，或者如果J8到J11中的任何一个是N，则环C中的N不超过三个；Y1选择自CR1、SiR1、B或N；Y2选择自CR2、SiR2、B或N；W1选择自直接键、O、S、CR3R4、SiR3R4、BR3和NRN1的组合；W2选择自直接键、O、S、CR3R4、SiR3R4、BR3和NRN2的组合；W3选择自直接键、O、S、CR3R4、SiR3R4、BR3和NRN3的组合；RN1、RN2和RN3分别选择自氢、氘、烷基、芳基及其组合；其中RN1可选择与环A或环B的J5碳形成融合环，RN2可选择与环B的J7碳或环C的J8碳形成融合环，RN3可选择与环A或环J3的J1碳形成融合环；R1、R2、R3和R4分别为氢或从氘、氟、烷基、环烷基、芳基、杂芳基、腈、硫醚基及其组合中选择的取代基；其中R1、R2、R3和R4中的任何一个可选择与环A、环D、环E或J1-J11碳中的任何一个形成融合环；RA到RF独立表示单个到最大允许的取代基，或无取代；每个RA到RF独立地为氢或从氘、卤素、烷基、环烷基、杂环烷基、芳基烷基、烷氧基、芳氧基、氨基、硅基、烯基、环烯基、杂烯基、炔基、芳基、杂芳基、酰基、羧酸基、醚、酯、腈、异腈、硫醚基、亚硫醚基、磺酰基、膦基及其组合中选择的取代基，任何两个相邻的取代基RA到RF可选择结合形成融合环。
• Organic electroluminescent materials and devices
  申请人：Universal Display Corporation

  公开号：US11370809B2

  公开（公告）日：2022-06-28

  A compound comprising a hexadentate ligand of Formula I coordinated to a metal selected from the group consisting of iridium, rhodium, and osmium wherein rings A, D, and E are independently a 5-membered or 6-membered heteroaryl ring, or a 6-membered aryl ring; rings B, C, and F are independently 6-membered heteroaryl ring, or a 6-membered aryl ring; T1, T2, T3, T4, T5, and T6 are independently selected from C or N, wherein two to four of T1 to T6 are C, and two to four of T1 to T6 are N; Z1, Z2, Z3, and Z4 are independently selected from C or N, wherein if Z1 and Z2 are each N then T1 is a carbene carbon and two of T2 to T6 are N; J1 to J11 are independently selected from C or N, wherein if any one of J1 to J4 is N then ring F has no more than three N, if any one of J5 to J7 is N then ring B has no more than three N, or if any one of J8 to J11 is N then is N then ring C has no more than three N; Y1 is selected from the group consisting of CR1, SiR1, B, or N; Y2 is selected from the group consisting of CR2, SiR2, B, or N; W1 is selected from the group consisting of a direct bond, O, S, CR3R4, SiR3R4, BR3, and NRN1; W2 is selected from the group consisting of a direct bond, O, S, CR3R4, SiR3R4, BR3, and NRN2; W3 is selected from the group consisting of a direct bond, O, S, CR3R4, SiR3R4, BR3, and NRN3; RN1, RN2, and RN3 are independently selected from the group consisting of hydrogen, deuterium, alkyl, aryl, and combinations thereof; wherein RN1 optionally joins with ring A or a J5 carbon of ring B to form a fused ring RN2 optionally joins with a J7 carbon of ring B or a J8 carbon of ring C to form a fused ring, and RN3 optionally joins with ring A or a J1 carbon of ring J3 to form a fused ring; R1, R2, R3, and R4 are independently hydrogen or a substituent selected from the group consisting of deuterium, fluorine, alkyl, cycloalkyl, aryl, heteroaryl, nitrile, sulfanyl, and combinations thereof; wherein any of R1, R2, R3, and R4 optionally joins with any of Ring A, Ring D, Ring E, or a J1-J11 carbon to form a fused ring; RA to RF independently represent mono to the maximum allowable substitution, or no substitution; each RA to RF is independently a hydrogen or a substituent selected from the group consisting of deuterium, halogen, alkyl, cycloalkyl, heteroalkyl, heterocycloalkyl, arylalkyl, alkoxy, aryloxy, amino, silyl, alkenyl, cycloalkenyl, heteroalkenyl, alkynyl, aryl, heteroaryl, acyl, carboxylic acid, ether, ester, nitrile, isonitrile, sulfanyl, sulfinyl, sulfonyl, phosphino, and combinations thereof, and any two adjacent substituents RA to RF are optionally joined to form a fused ring.

  一种化合物，包含与选自由铱、铑和锇组成的组中的金属配位的式 I 六价配体 其中 环 A、D 和 E 独立为 5 元或 6 元杂芳基环或 6 元芳基环 环 B、C 和 F 独立为 6 元杂芳基环或 6 元芳基环； T1、T2、T3、T4、T5 和 T6 独立选自 C 或 N，其中 T1 至 T6 中的 2 至 4 个为 C，T1 至 T6 中的 2 至 4 个为 N； Z1、Z2、Z3 和 Z4 独立选自 C 或 N，其中如果 Z1 和 Z2 均为 N，则 T1 为碳烯碳，T2 至 T6 中的两个为 N； J1 至 J11 独立选自 C 或 N，其中如果 J1 至 J4 中的任一个为 N，则环 F 具有不超过三个 N，如果 J5 至 J7 中的任一个为 N，则环 B 具有不超过三个 N，或者如果 J8 至 J11 中的任一个为 N，则为 N，则环 C 具有不超过三个 N； Y1 选自 CR1、SiR1、B 或 N 所组成的组； Y2 选自 CR2、SiR2、B 或 N 所组成的组； W1 选自由直接键、O、S、CR3R4、SiR3R4、BR3 和 NRN1 组成的组； W2 选自直接键、O、S、CR3R4、SiR3R4、BR3 和 NRN2 所组成的组； W3 选自由直接键、O、S、CR3R4、SiR3R4、BR3 和 NRN3 组成的组； RN1、RN2 和 RN3 独立选自由氢、氘、烷基、芳基及其组合组成的组；其中，RN1 可选择与环 A 或环 B 的 J5 碳连接形成融合环，RN2 可选择与环 B 的 J7 碳或环 C 的 J8 碳连接形成融合环，RN3 可选择与环 A 或环 J3 的 J1 碳连接形成融合环； R1、R2、R3 和 R4 独立地为氢或选自由氘、氟、烷基、环烷基、芳基、杂芳基、腈基、硫基及其组合组成的组的取代基；其中 R1、R2、R3 和 R4 中的任一个可选择地与环 A、环 D、环 E 中的任一个或 J1-J11 碳连接形成融合环； RA 至 RF 分别代表单取代基至最大允许取代基，或不代表取代基； 每个 RA 至 RF 独立地为氢或选自以下组别的取代基：氘、卤素、烷基、环烷基、杂烷基、杂环烷基、芳烷基、烷氧基、芳氧基、氨基、硅烷基、烯基、环烯基、杂烯基、炔基、芳基、炔烃基、炔烃基、炔基、芳基、杂芳基、酰基、羧酸基、醚基、酯基、腈基、异腈基、硫酰基、亚磺酰基、磺酰基、膦基及其组合，以及 RA 至 RF 的任意两个相邻取代基可选择连接以形成融合环。