3-hydroxy-2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl N-methylcarbamate

• ChemBase编号: 156367
• 分子式: C12H15NO4
• 平均质量: 237.2518
• 单一同位素质量: 237.10010797
• SMILES: CC1(C(c2cccc(c2O1)OC(=O)NC)O)C
• Canonical SMILES: CNC(=O)Oc1cccc2c1OC(C2O)(C)C
• InChI: InChI=1S/C12H15NO4/c1-12(2)10(14)7-5-4-6-8(9(7)17-12)16-11(15)13-3/h4-6,10,14H,1-3H3,(H,13,15)
• InChIKey: RHSUJRQZTQNSLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl N-methylcarbamate
• IUPAC传统名: 3-hydroxycarbofuran
• 别名: 3-羟基-呋喃丹 溶液; 3-羟基-呋喃丹; Carbofuran-3-hydroxy solution; 2,3-Dihydro-2,2-dimethyl-3,7-benzofurandiol 7-(N-Methylcarbamate); Methylcarbamic Acid 2,3-Dihydro-3-hydroxy-2,2-dimethyl-7-benzofuranyl Ester; 2,3-Dihydro-2,2-dimethyl-3-hydroxy-7-benzofuranyl N-Methylcarbamate; 2,3-Dihydro-2,2-dimethyl-3-hydroxy-7-benzofuranyl Methylcarbamate; 2,3-Dihydro-3-hydroxy-2,2-dimethyl-7-benzofuranyl Methylcarbamate; 3-Hydroxy Carbofuran; Carbofuran-3-hydroxy; Carbofuran-3-hydroxy; 3-Hydroxycarbofuran

登记号

• CAS号: 16655-82-6
• MDL号: MFCD00143168
• Beilstein号: 1383873
• PubChem SID: 24894812; 24863599; 162250505; 24862531
• PubChem CID: 27975

理论计算性质

• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 12.995283
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.13101
• LogD (pH = 7.4): 1.131009
• Log P: 1.13101
• 摩尔折射率: 60.8011 cm^3
• 极化性: 23.86209 Å^3

分子性质

理化性质

• 熔点: 140-148 °C
• 闪点: 25 °F; -4 °C

安全信息

• RTECS编号: FB9500000
• 欧盟危险性物质标志: 易燃性(Flammable) (F); 剧毒(Highly toxic) (T+); 刺激性(Irritant) (Xi)
• 联合国危险货物编号: 1173; 2811
• 德国WGK号: 1; 3
• 联合国危险货物等级: 3; 6.1
• 联合国危险货物包装类别(PG): 2
• 危险公开号: 11-36-66-67; 28
• 安全公开号: 16-26-33; 28-36/37/39-45
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H300
• GHS警示性声明: P264-P301 + P310
• 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 1173 3/PG 2; UN 2811 6.1/PG 2
• 保存温度: -20°C; 2-8°C

产品相关信息

• 浓度: 10 ng/μL in ethyl acetate
• 级别: analytical standard; PESTANAL®, analytical standard
• 包装: ampule of 50 mg
• 适用性: passes test for identity (NMR)
• 杂质: ≤2% water (Karl Fischer)
• Empirical Formula (Hill Notation): C12H15NO4

详细说明

Sigma Aldrich - 37896

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

Sigma Aldrich - 31759

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

Toronto Research Chemicals - H825040

3-Hydroxy Carbofuran is a metabolite of Carbofuran (C176590).

参考文献

• Pihlstrom, T., et al.: Anal. Bioanal. Chem., 389, 1773 (2007)
• Kovalczuk, T., et al.: Food Additives Contam., 25, 444 (2007)