3-methylthiophene-2-carbaldehyde

• ChemBase编号: 14989
• 分子式: C6H6OS
• 平均质量: 126.17624
• 单一同位素质量: 126.01393581
• SMILES: c1c(c(sc1)C=O)C
• Canonical SMILES: O=Cc1sccc1C
• InChI: InChI=1S/C6H6OS/c1-5-2-3-8-6(5)4-7/h2-4H,1H3
• InChIKey: BSQKBHXYEKVKMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methylthiophene-2-carbaldehyde
• IUPAC传统名: 3-methylthiophene-2-carbaldehyde
• 别名: 3-甲基-2-噻吩甲醛; 3-甲基噻吩-2-甲醛; 3-Methyl-2-thiophenecarboxaldehyde; 3-Methyl-2-thiophenecarboxaldehyde; 3-methylthiophene-2-carbaldehyde; 3-Methylthiophene-2-carboxaldehyde; 2-Formyl-3-methylthiophene; 3-Methylthiophene-2-carboxaldehyde

登记号

• CAS号: 5834-16-2
• EC号: 227-418-8
• MDL号: MFCD00005430
• Beilstein号: 107874
• PubChem SID: 24850053; 160978296
• PubChem CID: 79911

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: 12.660437 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: 100-101°C/15mm; 215°C; 215°C
• 闪点: 179.6 °F; 82 °C; 82°C; 82°C(179°F)
• 密度: 1.17; 1.17 g/mL at 25 °C(lit.); 1.170
• 折射率: 1.5860; 1.587; 1.5870; n20/D 1.587; n20/D 1.587(lit.)

安全信息

• 保存注意事项: Air Sensitive; IRRITANT, AIR SENSITIVE; Irritant/Store under Argon/Keep Cold
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-37
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335-H227
• GHS警示性声明: P210-P305+P351+P338-P302+P352-P321-P405-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: ~90% (GC); 90%; 97%; 98%; 98+%; tech. 90%
• 级别: technical; technical grade
• Empirical Formula (Hill Notation): C6H6OS

详细说明

Sigma Aldrich - 164135

包装
25 g in glass bottle