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

• ChemBase编号: 110069
• 分子式: C10H9NO3
• 平均质量: 191.18336
• 单一同位素质量: 191.05824315
• SMILES: OCCN1C(=O)c2ccccc2C1=O
• Canonical SMILES: OCCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C10H9NO3/c12-6-5-11-9(13)7-3-1-2-4-8(7)10(11)14/h1-4,12H,5-6H2
• InChIKey: MWFLUYFYHANMCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-(2-hydroxyethyl)isoindole-1,3-dione
• 别名: N-羟乙基酞酰亚胺; N-(2-羟乙基)酞酰亚胺; N-(2-羟乙基)邻苯二甲酰亚胺; 2-(2-Hydroxyethyl)isoindoline-1,3-dione; 2-Phthalimidoethanol; N-(2-Hydroxyethyl)phthalimide; N-(2-HYDROXYETHYL)PHTHALIMIDE; N-(β-HYDROXYETHYL)PHTHALIMIDE

登记号

• CAS号: 3891-07-4; 3891/7/4
• EC号: 223-434-4
• MDL号: MFCD00005903
• Beilstein号: 147214
• PubChem SID: 162095717; 24878732; 24848353
• PubChem CID: 77499

理论计算性质

• Acid pKa: 15.553451
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.22699709
• LogD (pH = 7.4): 0.22699709
• Log P: 0.22699709
• 摩尔折射率: 50.5038 cm^3
• 极化性: 18.486141 Å^3
• 极化表面积: 57.61 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

• 熔点: 126-128 °C(lit.); 126-129 °C; 126-129°C

安全信息

• 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: 22-26-36/37/39
• 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
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥97.0% (HPLC); 98%; 98+%; 99%
• 级别: purum
• Empirical Formula (Hill Notation): C10H9NO3

详细说明

MP Biomedicals - 05213619

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 138339

包装
100 g in poly bottle

参考文献

• Reagent for the introduction of a protected aminoethyl group. For use in the conversion of a phenol to its 2-aminoethyl ether by the Mitsunobu method (see Triphenylphosphine, L02502), where conventional alkylation methods fail, see: J. Chem. Soc., Perkin 1, 77 (1988).