8-thiatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-6-carbaldehyde

• ChemBase编号: 59438
• 分子式: C13H8OS
• 平均质量: 212.26702
• 单一同位素质量: 212.02958588
• SMILES: s1c2c(c3c1cccc3)cccc2C=O
• Canonical SMILES: O=Cc1cccc2c1sc1c2cccc1
• InChI: InChI=1S/C13H8OS/c14-8-9-4-3-6-11-10-5-1-2-7-12(10)15-13(9)11/h1-8H
• InChIKey: XESZAOMRYLSHOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaene-6-carbaldehyde; 8-thiatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene-6-carbaldehyde
• IUPAC传统名: 8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaene-6-carbaldehyde; 8-thiatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene-6-carbaldehyde
• 别名: Dibenzo[b,d]thiophene-4-carbaldehyde; Dibenzo[b,d]thiophene-4-carbaldehyde

登记号

• CAS号: 23985-81-1
• MDL号: MFCD00961967
• PubChem SID: 162064201
• PubChem CID: 641359

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.6573558
• LogD (pH = 7.4): 3.6573558
• Log P: 3.6573558
• 摩尔折射率: 62.2164 cm^3
• 极化性: 26.016365 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

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• Empirical Formula (Hill Notation): C13H8OS

详细说明

Sigma Aldrich - CBR00511

Other Notes
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