5-bromo-2-hydroxybenzaldehyde

• ChemBase编号: 70243
• 分子式: C7H5BrO2
• 平均质量: 201.0174
• 单一同位素质量: 199.9472914
• SMILES: C(=O)c1c(O)ccc(c1)Br
• Canonical SMILES: O=Cc1cc(Br)ccc1O
• InChI: InChI=1S/C7H5BrO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H
• InChIKey: MKKSTJKBKNCMRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-bromo-2-hydroxybenzaldehyde
• IUPAC传统名: 5-bromo-2-hydroxybenzaldehyde
• 别名: 5-溴-2-羟基苯甲醛; 5-溴水杨醛; 5-Bromosalicylaldehyde; 5-Bromo-2-hydroxybenzaldehyde; 5-Bromo-2-hydroxybenzaldehyde; 5-Bromosalicylaldehyde; 5-Bromo-2-hydroxy-benzaldehyde; NSC 7310; NSC 9258; 5-Bromosalicylaldehyde

登记号

• CAS号: 1761-61-1
• EC号: 217-167-2
• MDL号: MFCD00003330
• Beilstein号: 774710
• PubChem SID: 24848318; 162035966
• PubChem CID: 72863

理论计算性质

• Acid pKa: 7.965283
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7994611
• LogD (pH = 7.4): 2.6972797
• Log P: 2.8009355
• 摩尔折射率: 42.2457 cm^3
• 极化性: 15.752625 Å^3
• 极化表面积: 37.3 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

• 溶解度: Chloroform; Ethyl Acetate
• 外观: Pale Yellow Solid
• 熔点: 102-103°C; 102-106 °C(lit.); 102-108°C; 103-106°C

安全信息

• 保存条件: Refrigerator
• 保存注意事项: Air Sensitive; IRRITANT; Irritant/Light Sensitive/Air Sensitive/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
• TSCA收录: false; 是
• 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+%; 98%
• 线性分子式: BrC6H3-2-(OH)CHO

详细说明

Sigma Aldrich - 137286

包装
25, 100 g in glass bottle

参考文献

• For a review of the use of circular dichroism studies of salicylidene and 5-bromo-salicylidene derivatives of chiral amines in establishing their absolute configuration by means of the "salicylidene chirality rule", see: Chem. Rev., 83, 359 (1983).
• Reacts with aromatic aldehydes and ammonia to give bromosalicylidene-derivatives of arylmethylenediamines, useful in heterocyclic synthesis: Synth. Commun., 18, 2289 (1988).