methyl 2-chloro-2,2-difluoroacetate

• ChemBase编号: 98074
• 分子式: C3H3ClF2O2
• 平均质量: 144.5045264
• 单一同位素质量: 143.97896346
• SMILES: ClC(F)(F)C(=O)OC
• Canonical SMILES: COC(=O)C(Cl)(F)F
• InChI: InChI=1S/C3H3ClF2O2/c1-8-2(7)3(4,5)6/h1H3
• InChIKey: AWUPLMYXZJKHEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-chloro-2,2-difluoroacetate
• IUPAC传统名: methyl 2-chloro-2,2-difluoroacetate
• 别名: 氯代二氟乙酸甲酯; Methyl chlorodifluoroacetate; Chlorodifluoroacetic acid methyl ester; 2-Chloro-2,2-difluoro-1-methoxyethan-1-one; Methyl chloro(difluoro)acetate 99%; methyl 2-chloro-2,2-difluoroacetate

登记号

• CAS号: 1514-87-0
• EC号: 216-154-9
• MDL号: MFCD00000775
• Beilstein号: 1756072
• PubChem SID: 162084540; 24858108
• PubChem CID: 73935

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.2615635
• LogD (pH = 7.4): 1.2615635
• Log P: 1.2615635
• 摩尔折射率: 23.2578 cm^3
• 极化性: 8.973061 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 78 - 81°C
• 沸点: 79-81 °C(lit.); 79-81°C; 79-81°C
• 闪点: 19 °C; 19°C; 19°C(66°F); 66.2 °F
• 密度: 1.37; 1.37 g/mL at 25 °C(lit.); 1.371
• 折射率: 1.349; 1.3500; n20/D 1.349; n20/D 1.349(lit.)
• 疏水性(logP): 1.181

安全信息

• 保存注意事项: Highly Flammable/Corrosive/Irritant/Lachrymatory; Moisture Sensitive
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); 易燃性(Flammable) (F)
• 联合国危险货物编号: 2924; UN2924
• 德国WGK号: 3
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 2; II
• 危险公开号: 11-34; 11-34-37
• 安全公开号: 16-26-36/37/39-45
• TSCA收录: 是
• GHS危险品标识: GHS02; GHS05
• GHS警示词: Danger
• GHS危险声明: H225-H314; H225-H314-H318
• GHS警示性声明: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P210-P280-P305 + P351 + P338-P310
• 个人保护装置: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2924 3/PG 2

产品相关信息

• 纯度: ≥99.0% (GC); 95%; 98%; 99%
• 级别: puriss.
• 线性分子式: ClF2CCOOCH3

详细说明

Apollo Scientific Ltd - PC5070

Useful trifluoromethylating agent. Trifluoromethylation ofaryl and vinyl halides: Tetrahedron Letts.,32, 7689 (1991). Nitroaryl chlorides can also be trifluoromethylated.

Sigma Aldrich - 300837

包装
5, 25 g in glass bottle

Sigma Aldrich - 24285

Other Notes
用于制备三氟甲基碘和二碘二氟甲烷的原料。1

参考文献

• Convenient trifluoromethylating agent. In combination with CuI, KF and DMF, trifluoromethylation of aryl and vinyl halides is achieved via the generation of trifluoromethylcopper: Tetrahedron Lett., 32, 7689 (1991); J. Fluorine Chem., 55, 225 (1992). Similarly, nitroaryl chlorides undergo substitution to give the trifluoromethyl derivatives in high yield: J. Fluorine Chem., 66, 167 (1994).