2-methyl-1,3-oxazole-4-carbaldehyde

• ChemBase编号: 64425
• 分子式: C5H5NO2
• 平均质量: 111.0987
• 单一同位素质量: 111.03202841
• SMILES: n1c(coc1C)C=O
• Canonical SMILES: Cc1nc(co1)C=O
• InChI: InChI=1S/C5H5NO2/c1-4-6-5(2-7)3-8-4/h2-3H,1H3
• InChIKey: ARAUEWKXKTYCHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1,3-oxazole-4-carbaldehyde
• IUPAC传统名: 2-methyl-1,3-oxazole-4-carbaldehyde
• 别名: 2-甲基噁唑-4-甲醛; 2-methyl-1,3-oxazole-4-carbaldehyde; 2-Methyloxazole-4-carbaldehyde; 2-Methyloxazole-4-carboxaldehyde; 2-Methyl-4-oxazolecarboxaldehyde; 2-Methyl-1,3-oxazole-4-carboxaldehyde; 2-Methyl-4-formyloxazole; 2-Methyloxazole-4-carboxaldehyde; 4-Formyl-2-methyl-1,3-oxazole; 2-Methyl-1,3-oxazole-4-carboxaldehyde; 2-methyloxazole-4-carbaldehyde

登记号

• CAS号: 113732-84-6
• MDL号: MFCD03265461
• PubChem SID: 162030164
• PubChem CID: 11073372

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.42524698
• LogD (pH = 7.4): 0.42524737
• Log P: 0.42524737
• 摩尔折射率: 27.4069 cm^3
• 极化性: 10.055865 Å^3
• 极化表面积: 43.1 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: 70-75 °C; 70-75°C

安全信息

• 保存注意事项: IRRITANT; Irritant/Harmful
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 2
• 危险公开号: 22-36
• 安全公开号: 26
• TSCA收录: false
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H319
• GHS警示性声明: P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 96%; 97%; 98%
• Empirical Formula (Hill Notation): C5H5NO2

详细说明

Sigma Aldrich - 705977

包装
1 g in glass bottle
250 mg in glass bottle