5-methylthiophene-2-carbaldehyde

• ChemBase编号: 14991
• 分子式: C6H6OS
• 平均质量: 126.17624
• 单一同位素质量: 126.01393581
• SMILES: c1cc(sc1C)C=O
• Canonical SMILES: Cc1ccc(s1)C=O
• InChI: InChI=1S/C6H6OS/c1-5-2-3-6(4-7)8-5/h2-4H,1H3
• InChIKey: VAUMDUIUEPIGHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methylthiophene-2-carbaldehyde
• IUPAC传统名: 5-methylthiophene-2-carbaldehyde
• 别名: 5-甲基噻酚-2-甲醛; 5-甲基-2-噻吩甲醛; 5-Methylthiophene-2-carboxaldehyde; 5-Methyl-2-thiophenecarboxaldehyde; 5-Methylthiophene-2-carboxaldehyde; 5-methyl-2-thiophenecarbaldehyde; 2-Formyl-5-methylthiophene; 5-Methylthiophene-2-carboxaldehyde 97%; 5-METHYL-2-THIOPHENECARBOXALDEHYDE; 5-METHYL-2-THIOPHENE-CARBOXALDEHYDE

登记号

• CAS号: 13679-70-4
• EC号: 237-178-6
• MDL号: MFCD00005434
• Beilstein号: 106896
• PubChem SID: 24897260; 160978298; 24901555; 24885917
• PubChem CID: 61663
• FEMA编号: 3209
• 欧洲委员会编号: 2203
• Flavis Number: 15.004

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.2444904
• LogD (pH = 7.4): 2.2444904
• Log P: 2.2444904
• 摩尔折射率: 34.5882 cm^3
• 极化性: 12.663985 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: 114 °C/25 mmHg(lit.); 114°C @ 25 mm; 50°C/1mm; 92-93°C/12mm; 92-93°C/12mm
• 闪点: 172.4 °F; 78 °C; 78°C; 87.7°C; 87°C(188°F)
• 密度: 1.155; 1.17 g/mL at 25 °C(lit.); 1.170 g/ml; 1.180
• 折射率: 1.5830; n20/D 1.582; n20/D 1.583(lit.)
• 感官: cherry

安全信息

• 保存条件: 2-8°C, Desiccate
• 保存注意事项: Air Sensitive; IRRITANT, AIR SENSITIVE; Irritant/Keep Cold/Store under Nitrogen
• 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; R:36/37/38
• 安全公开号: 26-37; S:20-25-26-37/39
• TSCA收录: true; 是
• 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)
• 保存温度: 2-8°C

药理学性质

• 过敏源: no known allergens, no known allergens

产品相关信息

• 纯度: ≥97.0% (GC); ≥98%; 97%; 98%; 98+%
• 级别: FG; Halal; Kosher; NI; technical
• 其他组分: ~0.01% BHT as stabilizer
• Empirical Formula (Hill Notation): C6H6OS

详细说明

MP Biomedicals - 02155668

1 ml = approx. 1.17 g

Sigma Aldrich - M84410

包装
25 g in glass bottle

Sigma Aldrich - W320900

包装
1 kg in glass bottle
1 sample in glass bottle
100, 250 g in glass bottle
玻璃瓶包装