(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoic acid

• ChemBase编号: 10382
• 分子式: C10H9F3O3
• 平均质量: 234.1718696
• 单一同位素质量: 234.05037881
• SMILES: c1cccc(c1)C(C(=O)O)(C(F)(F)F)OC
• Canonical SMILES: COC(C(F)(F)F)(c1ccccc1)C(=O)O
• InChI: InChI=1S/C10H9F3O3/c1-16-9(8(14)15,10(11,12)13)7-5-3-2-4-6-7/h2-6H,1H3,(H,14,15)
• InChIKey: JJYKJUXBWFATTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoic acid; (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoic acid; 3,3,3-trifluoro-2-methoxy-2-phenylpropanoic acid
• IUPAC传统名: (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoic acid; (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoic acid; mosher's acid
• 别名: (+/-)-a-甲氧基-α-(三氟甲基)苯乙酸; (S)-(-)-α-甲氧基-α-三氟甲基苯乙酸; α-甲氧基-α-(三氟甲基)苯乙酸; (R)-(+)-α-甲氧基-α-三氟甲基苯乙酸; (±)-α-甲氧基-α-三氟甲基苯乙酸; Mosher 酸; (S)-(-)-α-甲氧基-α-(三氟甲基)苯乙酸; (+/-)-Mosher's acid; (+/-)-MTPA; (±)-alpha-Methoxy-alpha-(trifluoromethyl)phenylacetic acid; (+/-)-1-Methoxy-1-(trifluoromethyl)phenylacetic acid 98%; (S)-(-)-α-Methoxy-α-trifluoromethylphenylacetic acid; α-Methoxy-α-(trifluoromethyl)phenylacetic acid; (+)-MTPA; (R)-(+)-α-Methoxy-α-trifluoromethylphenylacetic acid; [+]-MTPA; (+)-α-METHOXY-α-TRIFLUOROMETHYLPHENYL-ACETIC ACID; Methoxy(trifluoromethyl)phenylacetic acid; MTPA; Mosher's acid; Mosher′s acid; (±)-α-Methoxy-α-trifluoromethylphenylacetic acid; (-)-MTPA; Mosher’s acid; (S)-(-)-α-Methoxy-α-(trifluoromethyl)phenylacetic acid; (±)-α-Methoxy-α-trifluoromethylphenylacetic acid

登记号

• CAS号: 17257-71-5; 56135-03-6; 81655-41-6; 20445-31-2
• EC号: 000-000-0; 241-292-1; 243-829-5
• MDL号: MFCD00064200; MFCD00004184; MFCD00066637
• Beilstein号: 2215439; 3591560; 4684048
• PubChem SID: 24883972; 24859111; 24883979; 24883982; 24849508; 24849618; 160973689; 24883971
• PubChem CID: 86531
• 维基百科标题: Mosher's_acid

理论计算性质

• Acid pKa: 3.3649635
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.44897783
• LogD (pH = 7.4): -0.84149176
• Log P: 2.5700164
• 摩尔折射率: 48.8698 cm^3
• 极化性: 18.41779 Å^3
• 极化表面积: 46.53 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

• 外观: solid
• 熔点: 40-44°C; 40-45 °C; 41-46 °C(lit.); 43-45°C; 46-49 °C(lit.); 46-49°C (319-322 K)
• 沸点: 105 - 107 °C at 1 torr; 105-107 °C/1 mmHg(lit.); 105-107°C/1mm; 105-107°C/1mm; 90 °C/0.1 mmHg; 95-97 °C/0.05 mmHg(lit.); 95-98 °C/0.05 mmHg(lit.)
• 闪点: 110°C; 113 °C; 235.4 °F
• 密度: 1.303 g/mL at 25 °C(lit.); 1.344 g/mL at 25 °C(lit.)
• 折射率: n20/D 1.473(lit.); n20/D 1.474(lit.); n20/D 1.476(lit.)
• 比旋光度: [α]18/D -72°, c = 1.6 in methanol; [α]20/D +72±2°, c = 2% in methanol; [α]20/D +72°, c = 1.6 in methanol; [α]20/D +73±1°, c = 2% in methanol; [α]20/D -70°, c = 1.6 in methanol; [α]20/D -72±2°, c = 2% in methanol; [α]20/D -73±1°, c = 2% in methanol

安全信息

• 保存条件: Room Temperature (15-30°C)
• 保存注意事项: Hygroscopic; Irritant; IRRITANT, HYGROSCOPIC, KEEP COLD
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38; R36/37/38
• 安全公开号: 26-36; 26-37; S26-36
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥97.0% (T); ≥99%; ≥99.0%; ≥99.0% (T); 97%; 98%; 99%
• 级别: for chiral derivatization; for GC derivatization; puriss.
• 光学纯度: ee: 95% (GLC); ee: 99% (GLC); enantiomeric ratio: ~98.5 (GC); enantiomeric ratio: ≥99.5:0.5 (GC)
• 线性分子式: C6H5C(OCH3)(CF3)CO2H
• Empirical Formula (Hill Notation): C10H9F3O3

详细说明

MP Biomedicals - 02155444

([+]-MTPA)

Sigma Aldrich - 155616

Application
用于通过 NMR 测定对映体过量的衍生化试剂。1,2
包装
1 g in glass bottle

Sigma Aldrich - 155268

Application
用于通过 NMR 测定对映体过量的衍生化试剂。1,2
Other Notes
doi:10.1038/nprot.2007.354
包装
1, 5 g in glass bottle
250 mg in glass bottle

Sigma Aldrich - 156558

包装
1, 5 g in glass bottle

Sigma Aldrich - 318035

Other Notes
doi:10.1038/nprot.2007.354
包装
1 g in glass bottle
250 mg in glass bottle

Sigma Aldrich - 65369

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

Sigma Aldrich - 65361

Application
用于通过 NMR 测定醇和胺对映体纯度和绝对构型的试剂1,2；综述3