4-({2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazin-1-ylidene}methyl)-2-methoxyphenol

• ChemBase编号: 158734
• 分子式: C16H16N2O4
• 平均质量: 300.30924
• 单一同位素质量: 300.111007
• SMILES: COc1c(ccc(c1)/C=N/N=C/c1cc(c(cc1)O)OC)O
• Canonical SMILES: COc1cc(/C=N/N=C/c2ccc(c(c2)OC)O)ccc1O
• InChI: InChI=1S/C16H16N2O4/c1-21-15-7-11(3-5-13(15)19)9-17-18-10-12-4-6-14(20)16(8-12)22-2/h3-10,19-20H,1-2H3
• InChIKey: GGQDJSIYHIRXDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazin-1-ylidene}methyl)-2-methoxyphenol; 4-[(1E)-[(E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazin-1-ylidene]methyl]-2-methoxyphenol
• IUPAC传统名: 4-({2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazin-1-ylidene}methyl)-2-methoxyphenol; 4-[(1E)-[(E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazin-1-ylidene]methyl]-2-methoxyphenol
• 别名: 联氮香兰素; Vanillin azine; 4,4'-(Hydrazine-1,2-diylidenebis(methanylylidene))bis(2-methoxyphenol)

登记号

• CAS号: 1696-60-2
• MDL号: MFCD00008364
• PubChem SID: 24853988; 162252870
• PubChem CID: 5816096

理论计算性质

• Acid pKa: 9.209811
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.517701
• LogD (pH = 7.4): 2.511129
• Log P: 2.517785
• 摩尔折射率: 84.6864 cm^3
• 极化性: 31.292824 Å^3
• 极化表面积: 83.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 179-181 °C(lit.)

安全信息

• 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: 26-36
• 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
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 95+%; 99%
• 线性分子式: [4-(HO)C6H3-3-(OCH3)CH=N-]2

详细说明

Sigma Aldrich - 235628

包装
5 g in glass bottle