2,4-difluoro-1-nitrobenzene

• ChemBase编号: 69525
• 分子式: C6H3F2NO2
• 平均质量: 159.0903264
• 单一同位素质量: 159.01318478
• SMILES: c1(c(cc(cc1)F)F)[N+](=O)[O-]
• Canonical SMILES: Fc1ccc(c(c1)F)[N+](=O)[O-]
• InChI: InChI=1S/C6H3F2NO2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H
• InChIKey: RJXOVESYJFXCGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-difluoro-1-nitrobenzene
• IUPAC传统名: benzene, 2,4-difluoro-1-nitro-
• 别名: 2,4-二氟-1-硝基苯; 2,4-二氟硝基苯; 2,4-二氟-1-硝基苯; 2,4-Difluoronitrobenzene; 2,4-Difluoro-1-nitrobenzene; 2,4-Difluoronitrobenzene 99%; 2,4-Difluoro-1-nitrobenzene; 2,4-Difluoronitrobenzene; 2,4-Difluoro-1-nitrobenzene

登记号

• CAS号: 446-35-5
• EC号: 207-167-0
• MDL号: MFCD00007050
• Beilstein号: 2048034
• PubChem SID: 162035251; 24853961
• PubChem CID: 67967

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.198634
• LogD (pH = 7.4): 2.198634
• Log P: 2.198634
• 摩尔折射率: 32.8113 cm^3
• 极化性: 11.865265 Å^3
• 极化表面积: 43.14 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

• 熔点: 10°C; 9-10 °C(lit.); 9-10°C
• 沸点: 203-204 °C(lit.); 203-204°C; 203-204°C
• 闪点: 195.8 °F; 90°C; 90°C(194°F); 91 °C
• 密度: 1.450; 1.451; 1.451 g/mL at 25 °C(lit.)
• 折射率: 1.511; 1.5130; n20/D 1.511(lit.)
• 蒸汽密度: >1 (vs air)

安全信息

• 保存注意事项: IRRITANT; Toxic/Irritant
• RTECS编号: CZ5730000
• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 联合国危险货物编号: 2810; UN2810
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 1; III
• 危险公开号: 23/24/25-33-36/37/38; 25-36/37/38; R:25
• 安全公开号: 26-28-36/37-45; 26-45; S:28-29-36/37/39-45
• TSCA收录: false; 是
• GHS危险品标识: GHS06; GHS08
• GHS警示词: Danger
• GHS危险声明: H301-H311-H331-H315-H319-H335-H373-H227; H301-H315-H319-H335
• GHS警示性声明: P210-P301+P310-P305+P351+P338-P361-P405-P501A; P261-P301 + P310-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 2810 6.1/PG 1

产品相关信息

• 纯度: 95+%; 98%; 99%
• 线性分子式: F2C6H3NO2

详细说明

MP Biomedicals - 05215630

MP Biomedicals Rare Chemical collection

Apollo Scientific Ltd - PC2850

J. Med. Chem., 34, 2671 (19991): Nucleophilic displacement of the ortho- (& para) fluorines is described.

Sigma Aldrich - 233226

包装
25, 100 g in glass bottle

参考文献

• Nucleophilic displacement of the activated fluorines with 2-ethyl-4-methylimidazole occurs predominantly at the 2-position, or, under more forcing conditions, at both 2- and 4-positions: J. Med. Chem., 34, 2671 (1991).