(naphthalen-1-yl)boronic acid

• ChemBase编号: 8742
• 分子式: C10H9BO2
• 平均质量: 171.98826
• 单一同位素质量: 172.06955993
• SMILES: OB(O)c1c2c(ccc1)cccc2
• Canonical SMILES: OB(c1cccc2c1cccc2)O
• InChI: InChI=1S/C10H9BO2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7,12-13H
• InChIKey: HUMMCEUVDBVXTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (naphthalen-1-yl)boronic acid
• IUPAC传统名: naphthalen-1-ylboronic acid
• 别名: 1-萘基硼酸; 1-萘硼酸; 萘-1-硼酸; 1-萘基硼酸; 1-萘硼酸; Naphthalene-1-boronic acid; α-Naphthaleneboronic acid; α-Naphthylboronic acid; 1-naphthalenyl-boronic acid; NSC 78936; 1-Naphthaleneboronic acid; 1-Naphthylboronic acid; Naphthalene-1-boronic acid; 1-Naphthylboronic acid; 1-Naphthylboronic acid; 1-Naphthaleneboronic acid; 1-Naphthaleneboronic acid; (naphthalen-1-yl)boronic acid; 1-Borononaphthalene

登记号

• CAS号: 13922-41-3
• MDL号: MFCD00019722
• Beilstein号: 2937504
• PubChem SID: 24897577; 160972049
• PubChem CID: 254532

理论计算性质

• Acid pKa: 8.605715
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.6416614
• LogD (pH = 7.4): 2.6159031
• Log P: 2.642
• 摩尔折射率: 47.0537 cm^3
• 极化性: 21.114271 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: ~210 °C; 204-210°C; 204-210°C; 208-214 °C(lit.); 210-211°C; 213 - 214°C
• 疏水性(logP): 2.769

安全信息

• 保存注意事项: IRRITANT; Irritant/Keep Cold/Store under Argon
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36; 26-37-60
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥95.0%; ≥95.0% (HPLC); 95%; 97%
• 级别: purum
• 线性分子式: C10H7B(OH)2
• Empirical Formula (Hill Notation): C10H9BO2

详细说明

Sigma Aldrich - N257

Other Notes
含不定量的酸酐
包装
5, 25 g in glass bottle

参考文献

• The Suzuki coupling with a protected L-tyrosine triflate, catalyzed by Tetrakis(triphenylphosphine)palladium(0), 10548, occurred in high yield without racemization when anhydrous K₂CO₃ in toluene was used as the base: J. Org. Chem., 57, 379 (1992). For Ni-catalyzed coupling with allylamines, see: J. Chem. Soc., Perkin 1, 2083 (1995). See Appendix 5.