cyclohex-1-en-1-yl trifluoromethanesulfonate

• ChemBase编号: 98093
• 分子式: C7H9F3O3S
• 平均质量: 230.2047696
• 单一同位素质量: 230.02244981
• SMILES: O(C1=CCCCC1)S(=O)(=O)C(F)(F)F
• Canonical SMILES: O=S(=O)(C(F)(F)F)OC1=CCCCC1
• InChI: InChI=1S/C7H9F3O3S/c8-7(9,10)14(11,12)13-6-4-2-1-3-5-6/h4H,1-3,5H2
• InChIKey: WVSCRRLWRRANJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: cyclohex-1-en-1-yl trifluoromethanesulfonate
• IUPAC传统名: cyclohex-1-en-1-yl trifluoromethanesulfonate
• 别名: 1-环状己烯三氟甲烷磺酸; Cyclohex-1-en-1-yl triflate; 1-{[(Trifluoromethyl)sulphonyl]oxy}cyclohex-1-ene; Cyclohex-1-en-1-yl trifluoromethanesulphonate; 1-Cyclohexenyl trifluoromethanesulfonate

登记号

• CAS号: 28075-50-5
• MDL号: MFCD06411281
• PubChem SID: 162084558; 24871697
• PubChem CID: 319440

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9930117
• LogD (pH = 7.4): 2.9930117
• Log P: 2.9930117
• 摩尔折射率: 43.9718 cm^3
• 极化性: 17.203844 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 84-87 °C/4 mmHg(lit.); 84-87°C/4mm
• 闪点: 159.8 °F; 71 °C; 71°C
• 密度: 1.315; 1.315 g/mL at 25 °C(lit.)

安全信息

• 保存注意事项: Irritant/Keep Cold/Store under Argon
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• 保存温度: 2-8°C

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C7H9F3O3S

详细说明

Sigma Aldrich - 480584

包装
5 g in glass bottle