2-methylbenzaldehyde

• ChemBase编号: 7893
• 分子式: C8H8O
• 平均质量: 120.14852
• 单一同位素质量: 120.05751488
• SMILES: c1ccc(c(c1)C=O)C
• Canonical SMILES: O=Cc1ccccc1C
• InChI: InChI=1S/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H3
• InChIKey: BTFQKIATRPGRBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methylbenzaldehyde
• IUPAC传统名: 2-methylbenzaldehyde
• 别名: 2-甲基苯甲醛; 邻甲基苯甲醛; 2-Tolualdehyde; 2-Formyltoluene; o-Tolualdehyde; 2-Methylbenzaldehyde; o-TOLUALDEHYDE; 2-Methylbenzaldehyde; o-Tolualdehyde

登记号

• CAS号: 529-20-4
• EC号: 208-452-2
• MDL号: MFCD00003338
• Beilstein号: 605841
• 默克索引号: 149527
• PubChem SID: 24889281; 24847335; 24901195; 160971200
• PubChem CID: 10722
• FEMA编号: 3068
• Flavis Number: 5.026

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.1991696
• LogD (pH = 7.4): 2.1991696
• Log P: 2.1991696
• 摩尔折射率: 37.6832 cm^3
• 极化性: 13.995001 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

• 熔点: -35°C; -35°C
• 沸点: 199-200 °C(lit.); 199-200°C; 199-200°C
• 闪点: 170.6 °F; 67°C; 67°C(152°F); 77 °C
• 密度: 1.019; 1.037; 1.039; 1.039 g/mL at 25 °C(lit.)
• 折射率: 1.5470; 1.548; n20/D 1.546(lit.); n20/D 1.548

安全信息

• 保存注意事项: AIR SENSITIVE; Air Sensitive; Harmful/Irritant/Corrosive/Air Sensitive/Store under Argon; Irritant/Air Sensitive
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-36/37/38; 22-37/38-41
• 安全公开号: 26-36/37; 26-39
• TSCA收录: false; 否
• GHS危险品标识: GHS05; GHS06; GHS07
• GHS警示词: Danger
• GHS危险声明: H301-H315-H319-H335-H227; H302-H315-H318-H335
• GHS警示性声明: P210-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P280-P305 + P351 + P338
• 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: ≥98.0% (GC); 97%; 98%; 98%, stab. with 0.1% hydroquinone
• 级别: purum
• 杂质: ≤1% o-toluylic acid; ≤1% p-tolualdehyde
• 其他组分: ~0.1% hydroquinone as stabilizer; 0.1% Hydroquinone as stabilizer
• 线性分子式: CH3C6H4CHO

详细说明

MP Biomedicals - 05205396

MP Biomedicals Rare Chemical collection

Apollo Scientific Ltd - OR46026

Stabilised with 0.1% hydroquinone

Sigma Aldrich - W306801

包装
1 kg in glass bottle
1 sample in glass bottle
25, 100 g in glass bottle

Sigma Aldrich - 117552

包装
25, 100 g in glass bottle

参考文献

• Under u.v. irradiation, o-tolualdehyde generates exclusively the (E)-dienol form which may be trapped by cycloaddition with the acrylate (or fumarate) ester of methyl lactate, to give a single diastereomer of the tetrahydronaphthalene derivative: Can. J. Chem., 67, 574 (1989):
  
• The imine with t-butylamine undergoes lateral lithiation with LDA at the o-methyl group; see, e.g.: J. Org. Chem., 59, 2616 (1994).