4-fluorobenzaldehyde

• ChemBase编号: 7933
• 分子式: C7H5FO
• 平均质量: 124.1124032
• 单一同位素质量: 124.032443
• SMILES: c1c(ccc(c1)C=O)F
• Canonical SMILES: O=Cc1ccc(cc1)F
• InChI: InChI=1S/C7H5FO/c8-7-3-1-6(5-9)2-4-7/h1-5H
• InChIKey: UOQXIWFBQSVDPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluorobenzaldehyde
• IUPAC传统名: benzaldehyde, 4-fluoro-
• 别名: 4-氟苯甲醛; 对氟苯甲醛; NSC 68095; p-Fluorobenzaldehyde; p-Fluorobenzenecarboxaldehyde; 4-Fluorobenzaldehyde 99%; 4-Fluorobenzaldehyde; 4-Fluorobenzaldehyde; p-FLUOROBENZALDEHYDE

登记号

• CAS号: 459-57-4
• EC号: 207-293-6
• MDL号: MFCD00003378
• Beilstein号: 385857
• PubChem SID: 160971240; 24870300; 24847852
• PubChem CID: 68023

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.8284501
• LogD (pH = 7.4): 1.8284501
• Log P: 1.8284501
• 摩尔折射率: 32.8584 cm^3
• 极化性: 11.902633 Å^3
• 极化表面积: 17.07 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

• 溶解度: Chloroform; Methanol
• 外观: Clear Colorless Oil
• 熔点: -10 °C(lit.); -10°C; -10°C
• 沸点: 176-179°C; 180-181°C; 181 °C/758 mmHg(lit.); 70-72°C/10mm
• 闪点: 132.8 °F; 56 °C; 56°C; 66°C(151°F)
• 密度: 1.157; 1.157 g/mL at 25 °C(lit.); 1.175; 1.18 g/ml
• 折射率: 1.52; 1.5200; 1.5210; n20/D 1.521; n20/D 1.521(lit.)

安全信息

• 保存条件: Refrigerator
• 保存注意事项: Air Sensitive; Flammable/Air Sensitive/Store under Argon; IRRITANT
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 联合国危险货物编号: 1989
• 德国WGK号: 2
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 36/37/38
• 安全公开号: 23-26-37; 26-36
• TSCA收录: true; 是
• GHS危险品标识: GHS02; GHS07
• GHS警示词: Warning
• GHS危险声明: H226-H315-H319-H335; H315-H319-H335-H227
• GHS警示性声明: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338
• 个人保护装置: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1989 3/PG 3

产品相关信息

• 纯度: ≥98.0% (GC); 95%; 98%
• 级别: purum
• 杂质: ~2% 4-fluorobenzoic acid
• 线性分子式: FC6H4CHO

详细说明

MP Biomedicals - 02158079

1 ml = approx. 1.18 g

MP Biomedicals - 05213116

MP Biomedicals Rare Chemical collection

Apollo Scientific Ltd - PC3470

Synthesis, 63 (1991): simple preparation of several 4-aryloxy phenols (via substitution then Baeyer-Villiger).

Sigma Aldrich - 128376

包装
10, 50, 250 g in glass bottle

Toronto Research Chemicals - F588515

4-Fluorobenzaldehyde is a fluorinated benzaldehyde with inhibitory activity of mushroom tyrosinase. 4-Fluorobenzaldehyde is commonly used as a synthetic intermediate in the preparation of pharmaceutical compounds.

参考文献

• Huang, X.H. et al.: J, Enz. Inhib. Med. Chem., 21, 413 (2006)
• For a facile route to 4-aryloxy phenols (Cu catalyzed substitution then Baeyer-Villiger reaction) see: Synthesis, 63 (1991). Ketones behave similarly.