2-bromo-1-phenylpropan-1-one

• ChemBase编号: 69979
• 分子式: C9H9BrO
• 平均质量: 213.07116
• 单一同位素质量: 211.98367691
• SMILES: C(=O)(C(C)Br)c1ccccc1
• Canonical SMILES: CC(C(=O)c1ccccc1)Br
• InChI: InChI=1S/C9H9BrO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,1H3
• InChIKey: WPDWOCRJBPXJFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-bromo-1-phenylpropan-1-one
• IUPAC传统名: 1-propanone, 2-bromo-1-phenyl-
• 别名: α-溴苯丙酮; 2-溴苯丙酮; α-Bromopropiophenone; 2-Bromopropiophenone; 2-Bromo-1-phenyl-1-propanone; 1-Benzoyl-1-bromoethane; 1-Bromoethyl Phenyl Ketone; dl-α-Bromopropiophenone; NSC 89689; α-Bromopropiophenone; alpha-Methylphenacyl bromide; 2-bromo-1-phenylpropan-1-one; 2-Bromopropiophenone; α-BROMOPROPIOPHENONE

登记号

• CAS号: 2114-00-3
• EC号: 218-307-5
• MDL号: MFCD00000145
• Beilstein号: 508550
• PubChem SID: 24892032; 24870747; 24850991; 162035704
• PubChem CID: 16452

理论计算性质

• Acid pKa: 15.927364
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.8224967
• LogD (pH = 7.4): 2.8224967
• Log P: 2.8224967
• 摩尔折射率: 48.6914 cm^3
• 极化性: 18.58847 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

• 溶解度: Chloroform; Ethyl Acetate
• 外观: Pale Yellow Oil
• 沸点: 245-250 °C(lit.); 245-250°C
• 闪点: >110°C(230°F); 113 °C; 235.4 °F
• 密度: 1.4 g/mL at 25 °C(lit.); 1.417
• 折射率: 1.5720; n20/D 1.571; n20/D 1.571(lit.)
• 疏水性(logP): 2.363

安全信息

• 保存条件: Amber Vial, -20°C Freezer, Under inert atmosphere
• 保存注意事项: IRRITANT
• RTECS编号: UG8400000
• 欧盟危险性物质标志: 有毒(Toxic) (T); 刺激性(Irritant) (Xi)
• 联合国危险货物编号: 2810; UN2927
• 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): 2; II
• 危险公开号: 23-34; 36/37/38
• 安全公开号: 26-36/37/39; 26-36/37/39-45
• TSCA收录: false; 是
• GHS危险品标识: GHS05; GHS06; GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335; H331-H314-H318
• GHS警示性声明: P261-P305 + P351 + P338; P280-P305+P351+P338-P309-P310
• 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 2810 6.1/PG 2
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥90% (GC); 90%; 95%; 95+%; 96%; 97%
• 级别: technical; technical grade
• 线性分子式: C6H5COCHBrCH3

详细说明

MP Biomedicals - 05204813

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 471607

包装
5, 25, 100 mL in glass bottle

Sigma Aldrich - B79684

包装
25 g in glass bottle

参考文献

• Reagent for the protection of carboxylic esters as their ɑ-methylphenacyl esters, which can be cleaved photochemically: J. Org. Chem., 38, 3771 (1973).
• For a review of photoremovable protecting groups in organic synthesis, see: Synthesis, 1 (1980).