1-chloro-2,3,4,5,6-pentafluorobenzene

• ChemBase编号: 9762
• 分子式: C6ClF5
• 平均质量: 202.509216
• 单一同位素质量: 201.96086878
• SMILES: c1(Cl)c(F)c(F)c(c(c1F)F)F
• Canonical SMILES: Fc1c(F)c(F)c(c(c1F)Cl)F
• InChI: InChI=1S/C6ClF5/c7-1-2(8)4(10)6(12)5(11)3(1)9
• InChIKey: KGCDGLXSBHJAHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-chloro-2,3,4,5,6-pentafluorobenzene
• IUPAC传统名: chloropentafluorobenzene
• 别名: 氯五氟苯; 五氟氯苯; PENTAFLUOROCHLORO BENZENE; 1-chloro-2,3,4,5,6-pentafluorobenzene; Chloropentafluorobenzene; Chloropentafluorobenzene; Chloropentafluorobenzene; Chloroperfluorobenzene 99%; Pentafluorochlorobenzene

登记号

• CAS号: 344-07-0
• EC号: 206-450-6
• MDL号: MFCD00000534
• Beilstein号: 1819389
• PubChem SID: 24851603; 160973069
• PubChem CID: 9579

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 3.2908
• LogD (pH = 7.4): 3.2908
• Log P: 3.2908
• 摩尔折射率: 31.9448 cm^3
• 极化性: 11.662406 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 29 - 31°C
• 沸点: 116-118°C; 117°C; 122-123 °C/750 mmHg(lit.); 122-123°C/750mm
• 闪点: none°C
• 密度: 1.568; 1.568 g/mL at 25 °C(lit.)
• 折射率: 1.423; 1.4230; 1.4240; n20/D 1.424(lit.)
• 疏水性(logP): 3.36

安全信息

• 保存注意事项: Irritant
• RTECS编号: CZ1225500
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 2
• 危险公开号: R:22
• 安全公开号: S:36/37/39
• TSCA收录: true; 是
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H331
• GHS警示性声明: P261-P311
• 个人保护装置: Eyeshields, Faceshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

产品相关信息

• 纯度: 95%; 98+%; 99%
• 线性分子式: ClC6F5

详细说明

MP Biomedicals - 05221806

MP Biomedicals Rare Chemical collection

Apollo Scientific Ltd - PC2010

see: J. Organomet. Chem., 17, 145, (1969)preparation of pentafluorophenyl Grignard (Mg in THF at -10C).

Sigma Aldrich - 193666

包装
25 g in glass bottle

参考文献

• For preparation of pentafluorophenyl Grignard by reaction with magnesium in THF at -10^o, see: J. Organomet. Chem., 17, 145 (1969).