(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl chloride

• ChemBase编号: 10383
• 分子式: C10H8ClF3O2
• 平均质量: 252.6175296
• 单一同位素质量: 252.01649184
• SMILES: c1cccc(c1)C(C(=O)Cl)(C(F)(F)F)OC
• Canonical SMILES: COC(C(F)(F)F)(c1ccccc1)C(=O)Cl
• InChI: InChI=1S/C10H8ClF3O2/c1-16-9(8(11)15,10(12,13)14)7-5-3-2-4-6-7/h2-6H,1H3
• InChIKey: PAORVUMOXXAMPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl chloride; 3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl chloride; (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl chloride
• IUPAC传统名: (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl chloride; 3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl chloride; (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl chloride
• 别名: (R)-(-)-α-甲氧基-α-(三氟甲基)苯乙酰氯; (+/-)-a-甲氧基-a-(三氟甲基)苯乙酰氯; Mosher 酸氯化物; (S)-(+)-α-甲氧基-α-三氟甲基苯乙酰氯; α-甲氧基-α-三氟甲基苯乙酰氯; (R)-(-)-MTPA-Cl; (R)-(-)-α-Methoxy-α-(trifluoromethyl)phenylacetyl chloride; (±)-α-Methoxy-α-trifluoromethylphenylacetyl chloride; 3,3,3-Trifluoro-2-methoxy-2-phenylpropionyl chloride; (±)-alpha-Methoxy-alpha-(trifluoromethyl)phenylacetyl chloride; (±)-α-Methoxy-α-trifluoromethylphenylacetyl chloride; (S)-(+)-MTPA-Cl; Mosher’s acid chloride; (S)-(+)-α-Methoxy-α-trifluoromethylphenylacetyl chloride; α-Methoxy-α-trifluoromethylphenylacetyl chloride; (+/-)-2-Methoxy-2-phenyl-3,3,3-trifluoropropanoyl chloride; (+/-)-1-Methoxy-1-(trifluoromethyl)phenylacetyl chloride 99%

登记号

• CAS号: 64312-89-6; 39637-99-5; 40793-68-8; 20445-33-4
• MDL号: MFCD00078209; MFCD00067105; MFCD00044400
• Beilstein号: 3591562; 3591568
• PubChem SID: 24883973; 24884942; 24883974; 24863007; 160973690
• PubChem CID: 604961

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1033459
• LogD (pH = 7.4): 3.1033459
• Log P: 3.1033459
• 摩尔折射率: 52.7283 cm^3
• 极化性: 19.83953 Å^3
• 极化表面积: 26.3 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

• 沸点: 213-214 °C(lit.); 213-214°C; 213-214°C
• 闪点: 188.6 °F; 192.2 °F; 87 °C; 89 °C; 89°C(192°F)
• 密度: 1.327; 1.327 g/mL at 25 °C(lit.); 1.35 g/mL at 25 °C(lit.)
• 折射率: 1.471; n20/D 1.469; n20/D 1.469(lit.); n20/D 1.47(lit.); n20/D 1.471(lit.)
• 比旋光度: [α]20/D +137±2°, c = 6.4% in carbon tetrachloride; [α]20/D -137±2°, c = 6.4% in carbon tetrachloride

安全信息

• 保存注意事项: Corrosive/Store under inert gas/Hygroscopic/Keep Cold; Moisture Sensitive; MOISTURE SENSITIVE, KEEP COLD, CORROSIVE
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C)
• 联合国危险货物编号: 3265; UN3265
• 德国WGK号: 3
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): 2; II
• 危险公开号: 34; 34-43
• 安全公开号: 20-26-36/37/39-45; 26-27-36/37/39-45; 26-36/37/39-45
• TSCA收录: false; 否
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Danger
• GHS危险声明: H314; H314-H317; H314-H318-H227
• GHS警示性声明: P210-P260-P303+P361+P353-P305+P351+P338-P405-P501A; 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 3265 8/PG 2
• 保存温度: -20°C; 2-8°C

产品相关信息

• 纯度: ≥99.0%; ≥99.0% (AT); 97%; 98%; 99%
• 级别: Flukabrand™ ChiraSelect reagent; for chiral derivatization
• 光学纯度: ee: ≥99% (GLC); ee: 98% (GLC); enantiomeric ratio: ≥99.5:0.5 (GC)
• 运输包装: wet ice
• 线性分子式: C6H5C(CF3)(OCH3)COCl; C6H5C(OCH3)(CF3)COCl

详细说明

Apollo Scientific Ltd - PC5847

Racemic mixture

Sigma Aldrich - 369675

Application
用于合成天然产物1,2和信息素。3
Other Notes
doi:10.1038/nprot.2007.354
包装
50, 250 mg in glass bottle

Sigma Aldrich - 369667

Other Notes
doi:10.1038/nprot.2007.354

Sigma Aldrich - 667773

包装
1 g in glass bottle

Sigma Aldrich - 423408

法律信息
Flukabrand 商标 Sigma-Aldrich GmbH

Sigma Aldrich - 65363

Other Notes
Please note that R(-)-MTPA-Cl is derived from S(-)-MTPA
包装
100, 500 mg in glass bottle
Application
请注意，R(-)-MTPA-Cl 是 S(-)-MTPA 的衍生物，为检测醇和胺对映体纯度的即用型试剂1,2

Sigma Aldrich - 65365

Application
Determination of absolute configuration of stereogenic carbinol carbons; doi:10.1038/nprot.2007.3541