methyl 2,2-dichloroacetate

• ChemBase编号: 108373
• 分子式: C3H4Cl2O2
• 平均质量: 142.96866
• 单一同位素质量: 141.95883473
• SMILES: COC(=O)C(Cl)Cl
• Canonical SMILES: COC(=O)C(Cl)Cl
• InChI: InChI=1S/C3H4Cl2O2/c1-7-3(6)2(4)5/h2H,1H3
• InChIKey: HKMLRUAPIDAGIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2,2-dichloroacetate
• IUPAC传统名: methyl dichloroacetate
• 别名: 二氯乙酸甲酯; METHYL DICHLOROACETATE; Dichloroacetic acid methyl ester; NSC 2882; Methyl dichloroacetate; Methyl 2,2-dichloroacetate

登记号

• CAS号: 116-54-1
• EC号: 204-146-8
• MDL号: MFCD00000843
• Beilstein号: 1747542
• PubChem SID: 24862526; 162095630; 24861975
• PubChem CID: 8315

理论计算性质

• Acid pKa: 19.562387
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.2040766
• LogD (pH = 7.4): 1.2040766
• Log P: 1.2040766
• 摩尔折射率: 27.3886 cm^3
• 极化性: 10.965886 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: -52 °C(lit.); -52°C; -53 - -52°C
• 沸点: 142-144°C; 143 °C(lit.)
• 闪点: 147.2 °F; 64 °C; 70°C(158°F)
• 密度: 1.380; 1.381 g/mL at 25 °C(lit.)
• 折射率: 1.4420; n20/D 1.442(lit.)
• 疏水性(logP): 1.358

安全信息

• RTECS编号: AG6625000
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); X; 有害性(Harmful) (Xn)
• 联合国危险货物编号: 2299; UN2299
• 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): 3; III
• 危险公开号: 20-36/37/38; R:34
• 安全公开号: 26-36; 26-36/37; S:26-27/28-36/37/39-46-64
• TSCA收录: 是
• GHS危险品标识: GHS06; GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H332-H335; H331-H315-H319-H335-H227
• GHS警示性声明: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2299 6.1/PG 3

产品相关信息

• 纯度: ≥99%; 95%; 95+%; 99%
• 级别: PESTANAL®, analytical standard
• 线性分子式: Cl2CHCOOCH3

详细说明

MP Biomedicals - 05207133

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 108405

Application
Reactant involved in:
• Nucleophilic substitution reactions with nitro(pentafluorosulfanyl)benzenes1
• Azide-alkyl halide cycloaddition and atom transfer radical addition2
• Chemical modification of STn antigen for enhancement of synthetic carbohydrate vaccines3
• Three component reaction of arynes with cyclic ethers and active methines4
• Catalytic radical haloalkylation for synthesis of neodysidenin5
• Addition reactions for syntehsis of enantiopure 3,4-diamino esters or amides6

Sigma Aldrich - 35840

包装
500 mL in glass bottle
Application
Reactant involved in:
• Nucleophilic substitution reactions with nitro(pentafluorosulfanyl)benzenes1
• Azide-alkyl halide cycloaddition and atom transfer radical addition2
• Chemical modification of STn antigen for enhancement of synthetic carbohydrate vaccines3
• Three component reaction of arynes with cyclic ethers and active methines4
• Catalytic radical haloalkylation for synthesis of neodysidenin5
• Addition reactions for syntehsis of enantiopure 3,4-diamino esters or amides6

Sigma Aldrich - 36547

Application
Reactant involved in:
• Nucleophilic substitution reactions with nitro(pentafluorosulfanyl)benzenes1
• Azide-alkyl halide cycloaddition and atom transfer radical addition2
• Chemical modification of STn antigen for enhancement of synthetic carbohydrate vaccines3
• Three component reaction of arynes with cyclic ethers and active methines4
• Catalytic radical haloalkylation for synthesis of neodysidenin5
• Addition reactions for syntehsis of enantiopure 3,4-diamino esters or amides6
法律信息
PESTANAL 注册商标 Sigma-Aldrich Laborchemikalien GmbH