3-fluoropyridine

• ChemBase编号: 9971
• 分子式: C5H4FN
• 平均质量: 97.0903632
• 单一同位素质量: 97.03277735
• SMILES: c1cncc(c1)F
• Canonical SMILES: Fc1cccnc1
• InChI: InChI=1S/C5H4FN/c6-5-2-1-3-7-4-5/h1-4H
• InChIKey: CELKOWQJPVJKIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoropyridine
• IUPAC传统名: 3-fluoropyridine
• 别名: 3-氟吡啶; 3-Fluoropyridine; 3-Fluoropyridine; 3-Fluoropyridine 98%

登记号

• CAS号: 372-47-4
• EC号: 206-755-4
• MDL号: MFCD00006374
• Beilstein号: 1363666; 105702
• PubChem SID: 24851781; 160973278
• PubChem CID: 67794

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 0.8976593
• LogD (pH = 7.4): 0.89826757
• Log P: 0.8982753
• 摩尔折射率: 24.1175 cm^3
• 极化性: 9.114786 Å^3
• 极化表面积: 12.89 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

• 沸点: 106-108°C; 106-108°C; 107-108 °C(lit.); 107-108°C
• 闪点: 13 °C; 13°C; 13°C(55°F); 55.4 °F
• 密度: 1.13; 1.13 g/mL at 25 °C(lit.); 1.130
• 折射率: 1.4660; 1.472; 1.4720; n20/D 1.472(lit.)
• 疏水性(logP): 0.872

安全信息

• 保存注意事项: Highly Flammable/Irritant/Store under Argon; IRRITANT, FLAMMABLE
• 欧盟危险性物质标志: 易燃性(Flammable) (F); 刺激性(Irritant) (Xi)
• 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): 2; II
• 危险公开号: 11-36/37/38
• 安全公开号: 16-26-36/37/39; 7-26-33-37-60
• TSCA收录: false; 否
• GHS危险品标识: GHS02; GHS07
• GHS警示词: Danger
• GHS危险声明: H225-H315-H319-H335
• GHS警示性声明: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P210-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
• RID/ADR: UN 1993 3/PG 2

产品相关信息

• 纯度: 95%; 95+%; 98%; 99%
• 线性分子式: FC5H4N

详细说明

Apollo Scientific Ltd - PC4201

Tetrahedron, 39, 2009 (1983): with LDA lithiation is at the 2-position initially, however with longer reaction times the major product is the 4-litho derivative. Ask for other refs.

Sigma Aldrich - 196665

包装
5 g in glass bottle

参考文献

• Metallation with LDA appears to occur initially mainly at the 2-position, but after longer reaction times, the 4-lithio derivative is the major product: Tetrahedron, 39, 2009 (1983). For a more recent example of 4-lithiation, see: Heterocycles, 35, 151 (1994).