(2-methanesulfonyl-2-methylpropylidene)amino N-methylcarbamate

• ChemBase编号: 158135
• 分子式: C7H14N2O4S
• 平均质量: 222.26206
• 单一同位素质量: 222.06742794
• SMILES: CC(C)(/C=N/OC(=O)NC)S(=O)(=O)C
• Canonical SMILES: CNC(=O)O/N=C/C(S(=O)(=O)C)(C)C
• InChI: InChI=1S/C7H14N2O4S/c1-7(2,14(4,11)12)5-9-13-6(10)8-3/h5H,1-4H3,(H,8,10)
• InChIKey: YRRKLBAKDXSTNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methanesulfonyl-2-methylpropylidene)amino N-methylcarbamate; (E)-(2-methanesulfonyl-2-methylpropylidene)amino N-methylcarbamate
• IUPAC传统名: (2-methanesulfonyl-2-methylpropylidene)amino N-methylcarbamate; aldicarb sulfone
• 别名: 涕灭威砜; 涕灭威砜; 涕灭砜威; Aldicarb-sulfone; Aldicarb-sulfone; Aldoxycarb; Yangdimiewei; Aldicarb Sulfone; 2-Methyl-2-(methylsulfonyl)propanal O-[(Methylamino)carbonyl]oxime; 2-Methyl-2-(methylsulfonyl)propionaldehyde O-(Methylcarbamoyl)oxime; Aldoxycarb; Standak; Sulfocarb; Temik sulfone; UC 21865; UCES

登记号

• CAS号: 1646-88-4
• EC号: 216-710-0
• MDL号: MFCD00041804
• Beilstein号: 2215242
• PubChem SID: 162252271; 24860194; 24899101
• PubChem CID: 9570093

理论计算性质

• Acid pKa: 13.61339
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4810101
• LogD (pH = 7.4): -0.48100394
• Log P: -0.4810036
• 摩尔折射率: 51.197 cm^3
• 极化性: 20.584005 Å^3
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 132-135 °C

安全信息

• RTECS编号: UE2080000
• 欧盟危险性物质标志: 剧毒(Highly toxic) (T+)
• 联合国危险货物编号: 2811
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 2
• 危险公开号: 24-26/28
• 安全公开号: 28-36/37-45
• GHS危险品标识: GHS06; GHS09
• GHS警示词: Danger
• GHS危险声明: H300-H310-H330-H400
• GHS警示性声明: P260-P264-P273-P280-P284-P301 + P310; P260-P264-P273-P280-P284-P302 + P350
• 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 2811 6.1/PG 2

产品相关信息

• 级别: analytical standard; PESTANAL®, analytical standard
• 包装: ampule of 10 mg
• 适用性: passes test for identity (NMR)
• 杂质: ≤0.5% water (Karl Fischer)
• Empirical Formula (Hill Notation): C7H14N2O4S

详细说明

Sigma Aldrich - 33387

法律信息
PESTANAL 注册商标 Sigma-Aldrich Laborchemikalien GmbH

Toronto Research Chemicals - A514660

Aldicarb Sulfone is an analog of Aldicarb (A514650) detected in agricultural products as pesticide residue.

参考文献

• Ashby, J., et al.: Environ. Mutagen., 7, 919 (1985)
• Ashby, J., et al.: Mutat. Res., 257, 229 (1985)
• Kazius, J., et al.: J. Med. Chem., 48, 312 (1985)
• Benigni, R., et al.: Mutagenesis, 25, 335 (1985)