(2R)-2-(3-chlorophenyl)oxirane

• ChemBase编号: 77520
• 分子式: C8H7ClO
• 平均质量: 154.59358
• 单一同位素质量: 154.01854252
• SMILES: O1C[C@H]1c1cc(ccc1)Cl
• Canonical SMILES: Clc1cccc(c1)[C@@H]1CO1
• InChI: InChI=1S/C8H7ClO/c9-7-3-1-2-6(4-7)8-5-10-8/h1-4,8H,5H2/t8-/m0/s1
• InChIKey: YVMKRPGFBQGEBF-QMMMGPOBSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-(3-chlorophenyl)oxirane
• IUPAC传统名: (2R)-2-(3-chlorophenyl)oxirane
• 别名: (R)-(+)-(3-氯苯基)环氧乙烷; (R)-(+)-3-氯环氧苯乙烷; (R)-(3-Chlorophenyl)oxirane; (R)-(+)-3-Chlorostyrene oxide 99%; (R)-(+)-(3-Chlorophenyl)oxirane; (R)-(+)-3-Chlorostyrene oxide; (R)-(+)-3-Chlorostyrene oxide; (R)-(+)-(3-Chlorophenyl)oxirane

登记号

• CAS号: 62600-71-9
• MDL号: MFCD00673317
• Beilstein号: 3588590
• PubChem SID: 24855719; 162042392; 24880095
• PubChem CID: 10898919

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.3413093
• LogD (pH = 7.4): 2.3413093
• Log P: 2.3413093
• 摩尔折射率: 40.1311 cm^3
• 极化性: 15.834716 Å^3
• 极化表面积: 12.53 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 67-68 °C/1 mmHg(lit.)
• 闪点: 206.6 °F; 97 °C
• 密度: 1.214 g/mL at 25 °C(lit.); 1.217 g/mL at 20 °C(lit.)
• 折射率: n20/D 1.551; n20/D 1.551(lit.)
• 比旋光度: [α]20/D +19°, neat; [α]20/D +21°, neat; [α]20/D -11.7±2°, c = 1.8% in chloroform

安全信息

• 保存注意事项: Irritant/Moisture Sensitive/Store under Nitrogen
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38-43
• 安全公开号: 26-36/37
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H317-H319-H335
• GHS警示性声明: P261-P280-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

产品相关信息

• 纯度: ≥95.0% (HPLC); ≥97.5% (GC); 98%
• 级别: produced by BASF; purum
• 光学纯度: enantiomeric excess: ≥97.5%
• Empirical Formula (Hill Notation): C8H7ClO

详细说明

Sigma Aldrich - 726699

包装
5, 25 g in glass bottle
法律信息
ChiPros is a registered trademark of BASF SE

Sigma Aldrich - 440868

Application
重要的手性合成子，用于制备强效治糖尿病药和减肥药 CL-316,243，CL-316,243 是一种含苯并二茂的苯乙醇胺。8该手性环氧化物与胺的开环反应可产生氨基醇类化合物，用作 β-肾上腺素激动剂。9
Reactant involved in:
• Diastereoselective Wadsworth-Emmons cyclopropanation for synthesis of quaternaty cyclopropyl esters1
• Synthesis of phenylethanolamine derivatives as β3-adrenergic receptor agonists2,3
• Stereoselective ring-opening for synthesis of β-aryloxy-substituted alcohols and amines4
• Synthesis of Biphenyl benzoic acid derivatives as β3-adrenergic receptor agonists5,6
• Synthesis of (S)-2-, 3-, and 4-chlorostyrene oxides with epoxide hydrolase7

Sigma Aldrich - 563382

包装
1 g in glass bottle
Application
Reactant involved in:
• Diastereoselective Wadsworth-Emmons cyclopropanation for synthesis of quaternaty cyclopropyl esters1
• Synthesis of phenylethanolamine derivatives as β3-adrenergic receptor agonists2,3
• Stereoselective ring-opening for synthesis of β-aryloxy-substituted alcohols and amines4
• Synthesis of Biphenyl benzoic acid derivatives as β3-adrenergic receptor agonists5,6
• Synthesis of (S)-2-, 3-, and 4-chlorostyrene oxides with epoxide hydrolase7

Sigma Aldrich - 26008

Other Notes
手性结构单元；用于制备新型 β-肾上腺素激动剂1,2