1,2,3,4,5-pentafluoro-6-methylbenzene

• ChemBase编号: 6764
• 分子式: C7H3F5
• 平均质量: 182.090736
• 单一同位素质量: 182.0154912
• SMILES: c1(c(c(c(c(c1F)F)F)F)F)C
• Canonical SMILES: Fc1c(C)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C7H3F5/c1-2-3(8)5(10)7(12)6(11)4(2)9/h1H3
• InChIKey: SXPRVMIZFRCAGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,2,3,4,5-pentafluoro-6-methylbenzene
• IUPAC传统名: N-methylpentafluorobenzene
• 别名: 2,3,4,5,6-五氟甲苯; 2,3,4,5,6-Pentafluorotoluene; 2,3,4,5,6-Pentafluorotoluene; PENTAFLUOROTOLUENE; 6-Methyl-1,2,3,4,5-pentafluorobenzene; 2,3,4,5,6-Pentafluorotoluene 99%; 2,3,4,5,6-PENTAFLUORO-TOLUENE; Methylpentafluorobenzene; 1,2,3,4,5-pentafluoro-6-methylbenzene

登记号

• CAS号: 771-56-2
• EC号: 212-233-7
• MDL号: MFCD00000298
• Beilstein号: 1911885
• PubChem SID: 24846631; 160970071
• PubChem CID: 69869

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 3.200177
• LogD (pH = 7.4): 3.200177
• Log P: 3.200177
• 摩尔折射率: 32.1812 cm^3
• 极化性: 11.248205 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: -30 - -28°C; -30 °C(lit.); -30°C; -30°C
• 沸点: 116-117°C; 116-118°C; 117 °C(lit.); 117°C
• 闪点: 34 °C; 34°C; 34°C(93°F); 93.2 °F
• 密度: 1.439; 1.439 g/mL at 25 °C(lit.); 1.44 g/ml
• 折射率: 1.403; 1.4030; n20/D 1.403(lit.)
• 疏水性(logP): 3.146

安全信息

• 保存条件: Room Temperature (15-30°C)
• 保存注意事项: Flammable/Harmful/Irritant; IRRITANT, FLAMMABLE
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi); 有害性(Harmful) (Xn)
• 联合国危险货物编号: 1993; UN1993
• 德国WGK号: 3
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 3; III
• 危险公开号: 10-20/21/22-36/37/38; 10-36/37/38
• 安全公开号: 16-26-36; 23-26-37
• TSCA收录: true; 是
• GHS危险品标识: GHS02; GHS07
• GHS警示词: Warning
• GHS危险声明: H226-H302-H312-H315-H319-H332-H335; H226-H315-H319-H335
• GHS警示性声明: P210-P241-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: 95%; 99%
• 线性分子式: C6F5CH3

详细说明

MP Biomedicals - 02156100

1 ml = approx. 1.44 g

MP Biomedicals - 05210916

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 103977

包装
10 g in glass bottle