(2Z)-6-hydroxy-2-[(3-methylthiophen-2-yl)methylidene]-2,3-dihydro-1-benzofuran-3-one

• ChemBase编号: 61340
• 分子式: C14H10O3S
• 平均质量: 258.2924
• 单一同位素质量: 258.03506518
• SMILES: C\1(=C\c2c(ccs2)C)/C(=O)c2c(O1)cc(cc2)O
• Canonical SMILES: Oc1ccc2c(c1)O/C(=C\c1sccc1C)/C2=O
• InChI: InChI=1S/C14H10O3S/c1-8-4-5-18-13(8)7-12-14(16)10-3-2-9(15)6-11(10)17-12/h2-7,15H,1H3/b12-7-
• InChIKey: SZZAJUGQEAOCBX-GHXNOFRVSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-6-hydroxy-2-[(3-methylthiophen-2-yl)methylidene]-2,3-dihydro-1-benzofuran-3-one
• IUPAC传统名: (2Z)-6-hydroxy-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one
• 别名: (2Z)-6-hydroxy-2-[(3-methylthien-2-yl)methylene]-1-benzofuran-3(2H)-one; (2Z)-6-Hydroxy-2-[(3-methyl-2-thienyl)methylene]-1-benzofuran-3(2H)-one

登记号

• MDL号: MFCD04169593
• PubChem SID: 162027081
• PubChem CID: 941927

理论计算性质

• Acid pKa: 7.6504517
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.321973
• LogD (pH = 7.4): 3.1331258
• Log P: 3.3250117
• 摩尔折射率: 70.9583 cm^3
• 极化性: 26.301867 Å^3
• 极化表面积: 46.53 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

• 疏水性(logP): 4.162

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%