3-hydroxy-4-methoxybenzaldehyde

• ChemBase编号: 67639
• 分子式: C8H8O3
• 平均质量: 152.14732
• 单一同位素质量: 152.04734412
• SMILES: C(=O)c1cc(c(cc1)OC)O
• Canonical SMILES: O=Cc1ccc(c(c1)O)OC
• InChI: InChI=1S/C8H8O3/c1-11-8-3-2-6(5-9)4-7(8)10/h2-5,10H,1H3
• InChIKey: JVTZFYYHCGSXJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-4-methoxybenzaldehyde
• IUPAC系统名: 3-Hydroxy-4-methoxybenzaldehyde
• IUPAC传统名: isovanillin
• 别名: 3-羟基-4-甲氧基苯甲醛; 3-羟基茴香醛; 异香兰醛; 3-羟基大茴香醛; 异香兰醛; 3-羟基-4-甲氧基苯甲醛; 3-HYDROXYANISALDEHYDE; Isovanillin; 3-Hydroxy-4-methoxybenzaldehyde; 3-Hydroxyanisaldehyde; 3-Hydroxy-4-methoxybenzaldehyde; 3-Hydroxy-4-methoxybenzaldehyde; ISOVANILLIN; 5-Formylguaiacol; 3-Hydroxy-p-anisaldehyde; Isovanilline; Isovanillin; 3-Hydroxy-p-anisaldehyde; 5-Formyl-2-methoxyphenol; 2-Methoxy-5-formylphenol; NSC 82996

登记号

• CAS号: 621-59-0
• EC号: 210-694-9
• MDL号: MFCD00003369
• Beilstein号: 1073021
• PubChem SID: 162033374; 24881762; 24881760; 24848602
• PubChem CID: 12127
• CHEMBL: 275563
• Chemspider ID: 11629
• 医学主题词(MeSH): Isovanillin
• 维基百科标题: Isovanillin

理论计算性质

• Acid pKa: 9.392493
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2244563
• LogD (pH = 7.4): 1.2201469
• Log P: 1.2245116
• 摩尔折射率: 41.0861 cm^3
• 极化性: 15.363309 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Acetone; Methanol
• 外观: faintly brown crystalline; faintly brown to slightly brown; Off-White to Tan Solid; Translucent crystals
• 熔点: 112-114°C; 112-116 °C; 112-116°C; 112-116°C; 113 - 116°C; 113-115 °C(lit.); 113-116 °C
• 沸点: 179 °C/15 mmHg(lit.); 179°C (at 15 mmHg); 179°C/15mm; 179°C/15mm
• 闪点: >110°C; >110°C(230°F)
• 密度: 1.20
• 分配系数: 1.25
• pKa: 9.248

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere; Room Temperature (15-30°C)
• 保存注意事项: Air & Light Sensitive; IRRITANT; Irritant/Light Sensitive/Air Sensitive/Store under Argon
• RTECS编号: CU6540000
• 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; R36/37/38
• 安全公开号: 26-36/37; 26-37; S:20-25-26-37/39; S26, S36/37
• TSCA收录: false; 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥95.0%; ≥98.0% (HPLC); ≥99.5% (HPLC); 95+%; 97%; 98%; 99%
• 级别: matrix substance for MALDI-MS; purum
• 适用性: in accordance for UV test
• 痕量阳离子: Ba: ≤5 mg/kg; Ca: ≤20 mg/kg; Cd: ≤5 mg/kg; Co: ≤5 mg/kg; Cr: ≤5 mg/kg; Cu: ≤5 mg/kg; Fe: ≤5 mg/kg; K: ≤50 mg/kg; Mg: ≤5 mg/kg; Mn: ≤5 mg/kg; Na: ≤50 mg/kg; Ni: ≤5 mg/kg; Pb: ≤5 mg/kg; Zn: ≤5 mg/kg
• 适用分析物: small organic molecules
• 线性分子式: HOC6H3(OCH3)CHO
• Empirical Formula (Hill Notation): C8H8O3
• 分类: Derivatives & analogs of Natural Compounds

详细说明

MP Biomedicals - 02155135

(3-Hydroxy-4-methoxybenzaldehyde)

MP Biomedicals - 05210613

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 143685

包装
25, 100 g in glass bottle

Sigma Aldrich - 59940

Analysis Note
外观：白色/无色到褐色
包装
100, 500 g in poly bottle