6-bromopyridine-3-carbaldehyde

• ChemBase编号: 18445
• 分子式: C6H4BrNO
• 平均质量: 186.00606
• 单一同位素质量: 184.94762575
• SMILES: c1(cnc(cc1)Br)C=O
• Canonical SMILES: O=Cc1ccc(nc1)Br
• InChI: InChI=1S/C6H4BrNO/c7-6-2-1-5(4-9)3-8-6/h1-4H
• InChIKey: PVUKGNBRJFTFNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-bromopyridine-3-carbaldehyde
• IUPAC传统名: 6-bromopyridine-3-carbaldehyde
• 别名: 6-溴-3-吡啶甲醛; 6-Bromopyridine-3-carboxaldehyde; 6-Bromo-3-formylpyridine; 6-Bromonicotinaldehyde; 2-Bromopyridine-5-carbaldehyde; 6-bromopyridine-3-carbaldehyde; 6-Bromo-3-pyridinecarboxaldehyde; 6-Bromonicotinaldehyde; 6-Bromo-3-pyridinecarboxaldehyde; 6-Bromopyridine-3-carboxaldehyde; 6-Bromo-3-pyridinecarboxaldehyde; 6-Bromo-pyridine-3-carbaldehyde

登记号

• CAS号: 149806-06-4
• MDL号: MFCD04115419
• PubChem SID: 160981752; 24881623
• PubChem CID: 11769234

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4423482
• LogD (pH = 7.4): 1.4423504
• Log P: 1.4423504
• 摩尔折射率: 38.9501 cm^3
• 极化性: 14.30754 Å^3
• 极化表面积: 29.96 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: Dichloromethane; Ether; Ethyl Acetate; Methanol
• 外观: Brown Solid
• 熔点: 104 - 110°C; 104-110 °C(lit.); 104-110°C; 94-96°C
• 沸点: 284°C
• 密度: 1.683
• 疏水性(logP): 1.483

安全信息

• 保存注意事项: IRRITANT; Irritant/Store under Argon/Air Sensitive
• 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
• TSCA收录: false
• 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
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 95%; 97%
• Empirical Formula (Hill Notation): C6H4BrNO

详细说明

Sigma Aldrich - 596280

包装
1, 5, 25 g in glass bottle

Toronto Research Chemicals - B686763

A useful synthetic intermediate.