[4-(diphenylamino)phenyl]boronic acid

• ChemBase编号: 142376
• 分子式: C18H16BNO2
• 平均质量: 289.13614
• 单一同位素质量: 289.12740916
• SMILES: B(c1ccc(cc1)N(c1ccccc1)c1ccccc1)(O)O
• Canonical SMILES: OB(c1ccc(cc1)N(c1ccccc1)c1ccccc1)O
• InChI: InChI=1S/C18H16BNO2/c21-19(22)15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-14,21-22H
• InChIKey: TWWQCBRELPOMER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(diphenylamino)phenyl]boronic acid
• IUPAC传统名: 4-(diphenylamino)phenylboronic acid
• 别名: 4-硼酸三苯胺; 4-(N,N-Diphenylamino)-1-phenylboronic acid; 4-(N,N-Diphenylamino)phenylboronic acid; 4-(N-Diphenylamino)phenylboronic acid; 4-(Diphenylamino)benzeneboronic acid; Triphenylamine-4-boronic acid; 4-(Diphenylamino)phenylboronic acid; 4-Diphenylamino-phenylboronic acid

登记号

• CAS号: 201802-67-7
• MDL号: MFCD06798117
• PubChem SID: 162236606; 24883523
• PubChem CID: 12166934

理论计算性质

• Acid pKa: 8.944544
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.8194447
• LogD (pH = 7.4): 4.8074446
• Log P: 4.8196
• 摩尔折射率: 83.764 cm^3
• 极化性: 33.892212 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 110-115 °C(lit.)

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 98%
• Empirical Formula (Hill Notation): C18H16BNO2

详细说明

Sigma Aldrich - 647292

包装
1, 5 g in glass bottle
Application
Reagent used for
• Strong multiphoton-excited blue photoluminescence and lasing from ladder-type oligo(p-phenylene)s1
• Suzuki coupling reactions2
• Ligand-free Suzuki reaction3Reagent used in Preparation of
• Push-pull arylvinyldiazine chromophores4
• Benzothiadiazole-based fluorophores contg. triphenylamine functionality5
• Blue light-emitting and hole-transporting materials for electroluminescent devices6
• p-quaterphenyls laterally substituted with dimesitylboryl group for use as solid-state blue emitters7
• Efficient sensitizers for dye-sensitized solar cells8,9
• Prange electroluminescent materials for single-layer white polymer OLEDs10
• Eeep-blue organic light emitting devices (OLEDs)11
• Ligands for Organic Photovoltaic cells12