1-(pyrazin-2-yl)ethan-1-one

• ChemBase编号: 7795
• 分子式: C6H6N2O
• 平均质量: 122.12464
• 单一同位素质量: 122.04801282
• SMILES: C(=O)(C)c1cnccn1
• Canonical SMILES: CC(=O)c1cnccn1
• InChI: InChI=1S/C6H6N2O/c1-5(9)6-4-7-2-3-8-6/h2-4H,1H3
• InChIKey: DBZAKQWXICEWNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyrazin-2-yl)ethan-1-one
• IUPAC传统名: acetylpyrazine
• 别名: 乙酰基吡嗪; 乙酰基吡嗪; 2-乙酰基吡嗪; 1-(pyrazin-2-yl)ethan-1-one; Acetylpyrazine; 1-(Pyrazin-2-yl)ethan-1-one; 2-Acetylpyrazine; 1-pyrazin-2-ylethanone; 1-pyrazin-2-ylethan-1-one; Acetylpyrazine; Acetylpyrazine; 2-Acetylpyrazine; Methyl 2-pyrazinyl ketone

登记号

• CAS号: 22047-25-2
• EC号: 244-753-5
• MDL号: MFCD00006134
• Beilstein号: 109630
• PubChem SID: 160971102; 24901475; 24855159
• PubChem CID: 30914
• FEMA编号: 3126
• 欧洲委员会编号: 2286
• Flavis Number: 14.032

理论计算性质

• Acid pKa: 14.432861
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.51860166
• LogD (pH = 7.4): -0.51860124
• Log P: -0.5186012
• 摩尔折射率: 31.775 cm^3
• 极化性: 12.292756 Å^3
• 极化表面积: 42.85 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

• 熔点: 75-78 °C; 75-78°C; 76-78 °C(lit.); 76-78°C; 78 - 80°C
• 沸点: 78-79°C/8mm; 78-79°C/8mm
• 分配系数: -0.54947
• 疏水性(logP): -0.075
• 感官: chocolate; nutty; vegetable

安全信息

• 保存注意事项: IRRITANT; Irritant/Air Sensitive/Store under Argon/Keep Cold
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 2
• 危险公开号: 36/37/38
• 安全公开号: 26-36; 26-37
• TSCA收录: true; 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC

产品相关信息

• 纯度: ≥99%; 95%; 95+%; 97%; 98%; 99%; TECH
• 级别: FG; Halal; Kosher; NI
• Empirical Formula (Hill Notation): C6H6N2O

详细说明

Sigma Aldrich - W312606

包装
1 kg in poly bottle
1 sample in glass bottle
100, 250 g in poly bottle
5 kg in poly drum

Sigma Aldrich - 251801

包装
1, 5 g in glass bottle
250 mg in glass bottle