1-iodo-2-methyl-4-(trifluoromethoxy)benzene

• ChemBase编号: 93826
• 分子式: C8H6F3IO
• 平均质量: 302.0323196
• 单一同位素质量: 301.94154747
• SMILES: Ic1c(cc(cc1)OC(F)(F)F)C
• Canonical SMILES: Ic1ccc(cc1C)OC(F)(F)F
• InChI: InChI=1S/C8H6F3IO/c1-5-4-6(2-3-7(5)12)13-8(9,10)11/h2-4H,1H3
• InChIKey: YLCOLVIMVHKUKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-iodo-2-methyl-4-(trifluoromethoxy)benzene
• IUPAC传统名: 1-iodo-2-methyl-4-(trifluoromethoxy)benzene
• 别名: 2-甲基-4-(三氟甲氧基)碘苯; 1-Iodo-2-methyl-4-(trifluoromethoxy)benzene; 4-Iodo-3-methyl-alpha,alpha,alpha-trifluoroanisole; 4-Iodo-3-methylphenyl trifluoromethyl ether; 2-Iodo-5-(trifluoromethoxy)toluene; 2-Methyl-4-(trifluoromethoxy)iodobenzene

登记号

• CAS号: 886763-05-9
• MDL号: MFCD07368714
• PubChem SID: 162080491; 24885037
• PubChem CID: 2783303

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.846723
• LogD (pH = 7.4): 4.846723
• Log P: 4.846723
• 摩尔折射率: 47.532 cm^3
• 极化性: 19.551346 Å^3
• 极化表面积: 9.23 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

• 闪点: >110 °C; >110°C; >230 °F
• 密度: 1.776; 1.776 g/mL at 25 °C
• 折射率: 1.508; n20/D 1.508

安全信息

• 保存注意事项: Harmful/Irritant/Light Sensitive/Keep Cold
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-36/37/38
• 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: H302-H315-H319-H335-H413
• GHS警示性声明: 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

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C8H6F3IO

详细说明

Sigma Aldrich - 669326

包装
5, 25 g in glass bottle