carbamimidoylsulfinic acid

• ChemBase编号: 89368
• 分子式: CH4N2O2S
• 平均质量: 108.11966
• 单一同位素质量: 107.99934838
• SMILES: NC(=N)S(=O)O
• Canonical SMILES: NC(=N)S(=O)O
• InChI: InChI=1S/CH4N2O2S/c2-1(3)6(4)5/h(H3,2,3)(H,4,5)
• InChIKey: FYOWZTWVYZOZSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: carbamimidoylsulfinic acid
• IUPAC传统名: formamidine sulfinic acid; thiourea dioxide
• 别名: 二氧化硫脲; 氨基亚氨基甲亚磺酸; 甲脒亚磺酸; carbamimidoylsulfinic acid; Aminoiminomethanesulfinic acid; Formamidinesulfinic acid; Thiourea dioxide; Formamidinesulphinic acid; amino(imino)methanesulfinic acid

登记号

• CAS号: 1758-73-2
• EC号: 217-157-8
• MDL号: MFCD00002397
• Beilstein号: 506653
• PubChem SID: 24894787; 162076248
• PubChem CID: 61274

理论计算性质

• Acid pKa: -2.3398976
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.965675
• LogD (pH = 7.4): -0.9657384
• Log P: -0.9656744
• 摩尔折射率: 31.4 cm^3
• 极化性: 8.693216 Å^3
• 极化表面积: 87.17 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: 124-127 °C (dec.)(lit.); 124-127°C; 126 - 128°C; ca 126°C dec.
• 密度: 1.68
• 疏水性(logP): -2.358

安全信息

• 保存注意事项: Moisture Sensitive
• RTECS编号: PB0372500
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 联合国危险货物编号: 3341; UN3341
• 德国WGK号: 1
• 联合国危险货物等级: 4.2
• 联合国危险货物包装类别(PG): 2; III
• 危险公开号: 5-22-36/37/38
• 安全公开号: 26; 26-36/37
• TSCA收录: 是
• GHS危险品标识: GHS02; GHS06; GHS07
• GHS警示词: Danger
• GHS危险声明: H251-H302-H315-H319-H335; H301-H315-H319-H335-H252
• GHS警示性声明: P235 + P410-P261-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3341 4.2/PG 2
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98%; ≥98.0% (RT); 95%; 98%
• 级别: purum
• 线性分子式: NH2C(=NH)SO2H

详细说明

Sigma Aldrich - F16001

Application
用于将酮还原为仲醇的简便试剂。
包装
100 g in poly bottle
5 g in glass bottle

参考文献

• Disulfides and N-tosylsulfimines are reduced, under phase-transfer conditions, to thiols and sulfides respectively: Synthesis, 529 (1975). In the presence of iodine as a catalyst, sulfoxides are reduced to sulfides in high yield: Synthesis, 542 (1978).
• For use in the reductive cyclization of nitro ketones to pyrroles, see 2-Benzylidenecyclohexanone, L13434 and 3-Penten-2-one, L13031.
• Has been used to reduce ketones to secondary alcohols: Tetrahedron Lett., 343 (1972), and aldehydes to primary alcohols: J. Chin. Chem. Soc., 21, 235 (1973).