1,3-dichloro-5,5-dimethylimidazolidine-2,4-dione

• ChemBase编号: 69369
• 分子式: C5H6Cl2N2O2
• 平均质量: 197.01934
• 单一同位素质量: 195.9806328
• SMILES: C1(N(C(=O)N(C1=O)Cl)Cl)(C)C
• Canonical SMILES: ClN1C(=O)N(C(C1=O)(C)C)Cl
• InChI: InChI=1S/C5H6Cl2N2O2/c1-5(2)3(10)8(6)4(11)9(5)7/h1-2H3
• InChIKey: KEQGZUUPPQEDPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dichloro-5,5-dimethylimidazolidine-2,4-dione
• IUPAC传统名: 1,3-dichloro-5,5-dimethylimidazolidine-2,4-dione
• 别名: 1,3-二氯-5,5-二甲基海因; 1,3-二氯-5,5-二甲基乙内酰脲; 1,3-Dichloro-5,5-dimethylhydantoin; 1,3-dichloro-5,5-dimethylimidazolidine-2,4-dione; 1,3-Dichloro-5,5-dimethyl-2,4-imidazolidinedione; DCDMH; NSC 33307; NSC 38630; 1,3-Dichloro-5,5-dimethylhydantoin

登记号

• CAS号: 118-52-5
• EC号: 204-258-7
• MDL号: MFCD00003190
• Beilstein号: 146013
• 默克索引号: 143065
• PubChem SID: 24853931; 162035095
• PubChem CID: 8360

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0757388
• LogD (pH = 7.4): 1.0757388
• Log P: 1.0757388
• 摩尔折射率: 40.9259 cm^3
• 极化性: 15.640309 Å^3
• 极化表面积: 40.62 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: 130-134°C; 132°C; 132-134 °C; 132-134 °C(lit.)
• 闪点: 174°C(345°F)
• 密度: 1.500

安全信息

• 保存注意事项: IRRITANT; Moisture Sensitive
• RTECS编号: MU0700000
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); 环境危害性(Nature polluting) (N); 氧化性(Oxidising) (O); X; 有害性(Harmful) (Xn)
• 联合国危险货物编号: 3085; UN1479
• 德国WGK号: 3
• 联合国危险货物等级: 5.1
• 联合国危险货物包装类别(PG): 2; II
• 危险公开号: 8-22-31-34-43-50; 8-22-34; R:22
• 安全公开号: 17-20-26-36/37/39-45-60; 26-36/37/39-45-61; S:36/37/39
• TSCA收录: false; 是
• GHS危险品标识: GHS03; GHS05; GHS06; GHS07; GHS08; GHS09
• GHS警示词: Danger
• GHS危险声明: H272-H301-H314-H318; H272-H302-H314-H334-H400
• GHS警示性声明: P220-P261-P273-P280-P305 + P351 + P338-P310; P221-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A
• 个人保护装置: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3085 5.1/PG 2
• 欧盟补充危害声明: Contact with acids liberates toxic gas.

产品相关信息

• 纯度: ≥98.0% (AT); 95+%; 97%; 98%
• 级别: purum
• 主要成分: available chlorine, 68%
• Empirical Formula (Hill Notation): C5H6Cl2N2O2

详细说明

MP Biomedicals - 05206961

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 232807

包装
1 kg in glass bottle
250 g in glass bottle
Application
Reagent involved in:
• Microwave-assisted aromatization of trisubstituted pyrazolines1
• Asymmetric chlorolactonization chlorenium source2
• Oxidative chlorination for the synthesis of arenesulfonyl chlorides3
• Selective halogenation for the synthesis of halo ketones4
• Chlorination reactions5

Sigma Aldrich - 35710

Application
Reagent involved in:
• Microwave-assisted aromatization of trisubstituted pyrazolines1
• Asymmetric chlorolactonization chlorenium source2
• Oxidative chlorination for the synthesis of arenesulfonyl chlorides3
• Selective halogenation for the synthesis of halo ketones4
• Chlorination reactions5

参考文献

• Source of positive chlorine, compare 1,3-Dibromo-5,5-dimethylhydantoin, A15510.