2-(bromomethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 75042
• 分子式: C9H6BrNO2
• 平均质量: 240.05344
• 单一同位素质量: 238.95819044
• SMILES: N1(C(=O)c2c(cccc2)C1=O)CBr
• Canonical SMILES: BrCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C9H6BrNO2/c10-5-11-8(12)6-3-1-2-4-7(6)9(11)13/h1-4H,5H2
• InChIKey: UUSLLECLCKTJQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(bromomethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-(bromomethyl)isoindole-1,3-dione
• 别名: N-溴甲基酞酰亚胺; N-(溴甲基)邻苯二甲酰亚胺; 2-(Bromomethyl)-1H-isoindole-1,3(2H)-dione; N-(Bromomethyl)phthalimide; N-BROMOMETHYLPHTHALIMIDE; Phthalimidomethyl bromide; N-(Bromomethyl)phthalimide; 2-(Bromomethyl)isoindoline-1,3-dione; 2-(bromomethyl)-1H-isoindole-1,3(2H)-dione

登记号

• CAS号: 5332-26-3
• EC号: 226-239-2
• MDL号: MFCD00005897
• Beilstein号: 140943
• PubChem SID: 24855225; 162039960; 24850569
• PubChem CID: 79244

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3113048
• LogD (pH = 7.4): 1.3113048
• Log P: 1.3113048
• 摩尔折射率: 51.6675 cm^3
• 极化性: 18.871626 Å^3
• 极化表面积: 37.38 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: 144-150°C; 152-155 °C; 152-155 °C(lit.); 152-155°C; 153 - 155°C
• 疏水性(logP): 1.767

安全信息

• 保存注意事项: Irritant/Light Sensitive/Moisture Sensitive; Moisture & Light 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; 26-37
• TSCA收录: 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; P280G-P305+P351+P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥97.0% (AT); 95%; 95+%; 97%
• 级别: purum
• Empirical Formula (Hill Notation): C9H6BrNO2

详细说明

Sigma Aldrich - 252611

包装
5, 25 g in glass bottle

参考文献

• Arbuzov reaction with triethyl phosphite followed by cleavage with hydrazine hydrate provides a route to diethyl (aminomethyl)phosphonate. Protection as the benzylidene derivative permits the use of this phosphonate in the Wadsworth-Emmons reaction: Org. Synth. Coll., 8, 451 (1993) and references therein.