1-phenylpropan-1-one

• ChemBase编号: 104559
• 分子式: C9H10O
• 平均质量: 134.1751
• 单一同位素质量: 134.07316494
• SMILES: CCC(=O)c1ccccc1
• Canonical SMILES: CCC(=O)c1ccccc1
• InChI: InChI=1S/C9H10O/c1-2-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3
• InChIKey: KRIOVPPHQSLHCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenylpropan-1-one
• IUPAC传统名: propiophenone
• 别名: 乙基苯基酮; 苯丙酮; Ethyl phenyl ketone; Propiophenone; ETHYL PHENYL KETONE; PROPIOPHENONE; 1-Phenyl-1-propanone

登记号

• CAS号: 93-55-0
• EC号: 202-257-6
• MDL号: MFCD00009309
• Beilstein号: 606215
• 默克索引号: 147830
• PubChem SID: 24887922; 24901719; 162092240; 24898604
• PubChem CID: 7148
• CHEBI ID: 425902
• CHEMBL: 193446
• Chemspider ID: 6881
• FEMA编号: 3469
• 美国药典/FDA物质标识码: E599A8OKQH
• 维基百科标题: Propiophenone
• 欧洲委员会编号: 599
• Flavis Number: 7.04

理论计算性质

• Acid pKa: 16.68682
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.231429
• LogD (pH = 7.4): 2.231429
• Log P: 2.231429
• 摩尔折射率: 41.0877 cm^3
• 极化性: 15.918871 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: Insoluble in water
• 外观: colorless liquid
• 熔点: 17-18°C; 17-19 °C(lit.); 18.6 °C
• 沸点: 217-218°C; 218 °C; 218 °C(lit.)
• 闪点: 190.4 °F; 87°C(188°F); 88 °C
• 密度: 1.008; 1.0087 g/mL, liquid; 1.009 g/mL at 25 °C(lit.); 1.01 g/ml
• 折射率: 1.5260; n20/D 1.526(lit.); n20/D 1.527
• 蒸汽压: 1 mm Hg at 50.0 °C; 1 mmHg ( 50 °C)
• 感官: cherry

安全信息

• 保存条件: Room Temperature (15-30°C)
• RTECS编号: UG7175000
• 德国WGK号: 2
• TSCA收录: 是
• GHS危险声明: H227
• GHS警示性声明: P210-P280-P370+P378A-P403+P235-P501A
• 个人保护装置: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

产品相关信息

• 纯度: ≥99%; ≥99.0% (GC); 99%
• 级别: NI; purum
• 线性分子式: C6H5COC2H5

详细说明

MP Biomedicals - 02156409

Light yellow
1 ml = approx. 1.01 g

MP Biomedicals - 05208876

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W346918

包装
1 kg in glass bottle
1 sample in glass bottle
5, 10 kg in poly drum

Sigma Aldrich - P51605

包装
2, 100, 500 g in glass bottle

参考文献

• Propiophenone and its derivatives are readily rearranged to methyl esters of ɑ-methyl arylacetic acids by reaction with I₂, ICl or ICl₃ in trimethyl orthoformate: J. Org. Chem., 53, 4859 (1988).
• Undergoes a Mannich reaction with hexamethylenetetramine in acetic anhydride. The resulting ɑ-methylene derivative can be cyclized to an indanone in high yield: Synth. Commun., 26, 1775 (1996):