4-methylthiophene-2-carbaldehyde

• ChemBase编号: 76147
• 分子式: C6H6OS
• 平均质量: 126.17624
• 单一同位素质量: 126.01393581
• SMILES: s1cc(cc1C=O)C
• Canonical SMILES: Cc1cc(sc1)C=O
• InChI: InChI=1S/C6H6OS/c1-5-2-6(3-7)8-4-5/h2-4H,1H3
• InChIKey: HVXCGIPRXBJIRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methylthiophene-2-carbaldehyde
• IUPAC传统名: 4-methylthiophene-2-carbaldehyde
• 别名: 4-甲基-2-噻吩甲醛; 4-甲基噻吩-2-甲醛; 4-Methyl-2-thiophenecarbaldehyde; 4-Methylthiophene-2-carboxaldehyde; 4-methylthiophene-2-carboxaldehyde; 2-Formyl-4-methylthiophene; 4-Methylthiophene-2-carboxaldehyde 97%

登记号

• CAS号: 6030-36-0
• MDL号: MFCD00159561
• PubChem SID: 162041062
• PubChem CID: 2795526

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.112051
• LogD (pH = 7.4): 2.112051
• Log P: 2.112051
• 摩尔折射率: 34.5731 cm^3
• 极化性: 12.660569 Å^3
• 极化表面积: 17.07 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

• 沸点: 41-44°C/2mm; 88-92 °C/5 mmHg
• 闪点: 197.6 °F; 92 °C; 92°C
• 密度: 1.025; 1.025 g/mL at 25 °C
• 折射率: n20/D 1.578

安全信息

• 保存注意事项: Harmful/Irritant/Store under Argon/Keep Cold
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C6H6OS

详细说明

Sigma Aldrich - 702676

包装
1, 5 g in glass bottle