1,2,3,4-tetrahydrophthalazine-1,4-dione

• ChemBase编号: 121938
• 分子式: C8H6N2O2
• 平均质量: 162.14544
• 单一同位素质量: 162.04292744
• SMILES: [nH]1[nH]c(=O)c2c(c1=O)cccc2
• Canonical SMILES: O=c1[nH][nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C8H6N2O2/c11-7-5-3-1-2-4-6(5)8(12)10-9-7/h1-4H,(H,9,11)(H,10,12)
• InChIKey: KGLPWQKSKUVKMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,2,3,4-tetrahydrophthalazine-1,4-dione
• IUPAC传统名: 2,3-dihydrophthalazine-1,4-dione
• 别名: 双酮酞嗪; 邻苯二甲酰肼; 2,3-dihydrophthalazine-1,4-dione; 2,3-Dihydro-1,4-phthalazinedione; Phthalhydrazide

登记号

• CAS号: 1445-69-8
• EC号: 215-893-4
• MDL号: MFCD00006888
• Beilstein号: 135926
• PubChem SID: 24898463; 162216291
• PubChem CID: 219401

理论计算性质

• Acid pKa: 13.433502
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.115365356
• LogD (pH = 7.4): 0.115365006
• Log P: 0.11536536
• 摩尔折射率: 42.6148 cm^3
• 极化性: 15.322258 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: >300 °C(lit.); 342-345°C

安全信息

• RTECS编号: TH8890080
• 德国WGK号: 3
• TSCA收录: 否
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 95+%; 98%; 99%
• 级别: ReagentPlus®
• Empirical Formula (Hill Notation): C8H6N2O2

详细说明

Sigma Aldrich - P38803

包装
25 g in poly bottle
法律信息
ReagentPlus 注册商标 Sigma-Aldrich Co. LLC

参考文献

• Precursor, by oxidation, e.g. with lead(IV) acetate or t-butyl hypochlorite, of the reactive azadienophile, phthalazine-1,4-dione: J. Am. Chem. Soc., 84, 966 (1962); J. Org. Chem., 25, 1724 (1960); 27, 1115 (1962); 31, 3862 (1966), which also undergoes (last ref.) a (2 + 2)-cycloaddition reaction with indene.