2-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde

• ChemBase编号: 88101
• 分子式: C13H17BO3
• 平均质量: 232.08328
• 单一同位素质量: 232.1270748
• SMILES: B1(c2c(cccc2)C=O)OC(C(O1)(C)C)(C)C
• Canonical SMILES: O=Cc1ccccc1B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H17BO3/c1-12(2)13(3,4)17-14(16-12)11-8-6-5-7-10(11)9-15/h5-9H,1-4H3
• InChIKey: SLJMPQLPRHIAOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
• IUPAC传统名: 2-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
• 别名: 2-甲酰苯硼酸频哪酯; 2-(4,4,5,5-四甲基-1,3,2-二杂氧戊硼烷-2-基)苯甲醛; 2-甲酰基苯基硼酸频哪醇酯; 2-Formylphenylboronic acid pinacol ester; 2-Formylbenzeneboronic acid pinacol ester; 2-Boronobenzaldehyde, pinacol ester; 2-Formylbenzeneboronic acid, pinacol ester 97%; 2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde; 2-Formylphenylboronic acid pinacol ester

登记号

• CAS号: 380151-85-9
• MDL号: MFCD07363841
• PubChem SID: 162075141; 24885782
• PubChem CID: 10977322

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5759
• LogD (pH = 7.4): 3.5759
• Log P: 3.5759
• 摩尔折射率: 62.2971 cm^3
• 极化性: 25.893217 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 闪点: >110 °C; >230 °F; 110°C
• 密度: 1.053; 1.0532; 1.0532 g/mL at 25 °C
• 折射率: 1.5130; 1.5143; n20/D 1.5143

安全信息

• 保存注意事项: Air Sensitive; Irritant
• 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; 36/38
• 安全公开号: 26; 26-37
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319; H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• 个人保护装置: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• 保存温度: 2-8°C

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C13H17BO3

详细说明

Sigma Aldrich - 683817

包装
1, 5 g in glass bottle