2-bromo-1-(4-fluorophenyl)ethan-1-one

• ChemBase编号: 6435
• 分子式: C8H6BrFO
• 平均质量: 217.0350432
• 单一同位素质量: 215.95860503
• SMILES: C(C(=O)c1ccc(cc1)F)Br
• Canonical SMILES: BrCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C8H6BrFO/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4H,5H2
• InChIKey: ZJFWCELATJMDNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-bromo-1-(4-fluorophenyl)ethan-1-one
• IUPAC传统名: 2-bromo-1-(4-fluorophenyl)ethanone
• 别名: ω-溴-4-氟苯乙酮; 4-氟苯甲酰甲基溴; 2-溴-4′-氟苯乙酮; 2-溴-4'-氟苯乙酮; 2-Bromo-1-(4-fluorophenyl)ethanone; 2-Bromo-4'-fluoroacetophenone; ω-Bromo-4-fluoroacetophenone; 4-Fluorophenacyl bromide; 2-Bromo-4′-fluoroacetophenone; 2-Bromo-4'-fluoroacetophenone; 2-Bromo-1-(4-fluorophenyl)ethan-1-one; 4-Fluorophenacyl bromide 97%; alpha-Bromo-4-fluoroacetophenone; 2-Bromo-4'-fluoroacetophenone; 2-bromo-1-(4-fluorophenyl)ethan-1-one

登记号

• CAS号: 403-29-2
• EC号: 206-955-1
• MDL号: MFCD00040830
• Beilstein号: 637863
• PubChem SID: 160969742; 24864281
• PubChem CID: 96749

理论计算性质

• Acid pKa: 15.553182
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.3964343
• LogD (pH = 7.4): 2.3964343
• Log P: 2.3964343
• 摩尔折射率: 44.4139 cm^3
• 极化性: 16.621881 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 45-49°C; 45-49°C; 47-49 °C(lit.); 48 - 50°C; 48-50°C
• 沸点: 150 °C/12 mmHg(lit.); 150°C/12mm; 150°C/12mm
• 闪点: >110°C; >110°C(230°F); 113 °C; 235.4 °F
• 疏水性(logP): 2.053

安全信息

• 保存注意事项: Corrosive/Lachrymatory/Light Sensitive/Keep Cold/Moisture Sensitive/Store under Argon; IRRITANT, LACHRYMATOR
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); 刺激性(Irritant) (Xi)
• 联合国危险货物编号: 3261
• 德国WGK号: 3
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): 2
• 危险公开号: 34; 36/37/38
• 安全公开号: 26-36/37/39-45; 26-37
• TSCA收录: false; 否
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Danger
• GHS危险声明: H314; H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P305 + P351 + P338-P310
• 个人保护装置: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

药理学性质

• 相关基因信息: human ... PTPN6(5777)

产品相关信息

• 纯度: 95%; 97%
• 线性分子式: FC6H4COCH2Br

详细说明

Apollo Scientific Ltd - PC4060

Intermediate for preparation of 1,2-diarylcyclopentenolcyclooxygenase inhibitors: J.Med.Chem.,37,3878,1994.

Sigma Aldrich - 389390

包装
5, 25 g in glass bottle