2-fluoro-5-(trifluoromethyl)phenol

• ChemBase编号: 7568
• 分子式: C7H4F4O
• 平均质量: 180.0996728
• 单一同位素质量: 180.01982763
• SMILES: c1(ccc(c(c1)O)F)C(F)(F)F
• Canonical SMILES: Fc1ccc(cc1O)C(F)(F)F
• InChI: InChI=1S/C7H4F4O/c8-5-2-1-4(3-6(5)12)7(9,10)11/h1-3,12H
• InChIKey: MCOSBFKOUQAIJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-5-(trifluoromethyl)phenol
• IUPAC传统名: 2-fluoro-5-(trifluoromethyl)phenol
• 别名: 2-氟-5-(三氟甲基)苯酚; 2-Fluoro-5-(trifluoromethyl)phenol; alpha,alpha,alpha,6-Tetrafluoro-m-cresol; 4-Fluoro-3-hydroxybenzotrifluoride; 2-Fluoro-5-trifluoromethylphenol; 2-Fluoro-5-(trifluoromethyl)phenol 98%; 2-Fluoro-5-(trifluoromethyl)phenol

登记号

• CAS号: 141483-15-0
• EC号: 000-000-0
• MDL号: MFCD00061286
• Beilstein号: 8392138
• PubChem SID: 160970875; 24867282
• PubChem CID: 518888

理论计算性质

• Acid pKa: 7.99571
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.6888573
• LogD (pH = 7.4): 2.5929253
• Log P: 2.6902308
• 摩尔折射率: 34.229 cm^3
• 极化性: 12.145955 Å^3
• 极化表面积: 20.23 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: 146 °C(lit.); 146°C; 146°C
• 闪点: 134.6 °F; 57 °C; 57°C; 57°C(134°F)
• 密度: 1.436; 1.436 g/mL at 25 °C(lit.)
• 折射率: 1.439; 1.4390; n20/D 1.439(lit.)

安全信息

• 保存注意事项: IRRITANT, FLAMMABLE; Toxic
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); 环境危害性(Nature polluting) (N); X; 有害性(Harmful) (Xn)
• 联合国危险货物编号: 1993; UN2920
• 德国WGK号: 3
• 联合国危险货物等级: 3; 8
• 联合国危险货物包装类别(PG): 3; II
• 危险公开号: 20/21/22-36/37/38; 20/22-34-51/53
• 安全公开号: 26-36; 26-36/37/39-45-61
• TSCA收录: false; 否
• GHS危险品标识: GHS02; GHS05; GHS06; GHS07; GHS09
• GHS警示词: Warning
• GHS危险声明: H226-H302-H312-H315-H319-H332-H335; H301-H332-H314-H318-H226-H411-H401
• GHS警示性声明: P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A; 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
• RID/ADR: UN 1993 3/PG 3

产品相关信息

• 纯度: 97%; 98%
• 线性分子式: FC6H3(CF3)OH

详细说明

Sigma Aldrich - 436127

包装
5 g in glass bottle