2-[(2H7)propan-2-yl]-9H-thioxanthen-9-one

• ChemBase编号: 157122
• 分子式: C16H14OS
• 平均质量: 254.34676
• 单一同位素质量: 254.07653607
• SMILES: CC(c1ccc2c(c1)c(=O)c1ccccc1s2)C
• Canonical SMILES: CC(c1ccc2c(c1)c(=O)c1c(s2)cccc1)C
• InChI: InChI=1S/C16H14OS/c1-10(2)11-7-8-15-13(9-11)16(17)12-5-3-4-6-14(12)18-15/h3-10H,1-2H3
• InChIKey: KTALPKYXQZGAEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(^2H₇)propan-2-yl]-9H-thioxanthen-9-one
• IUPAC传统名: 2-[(^2H₇)propan-2-yl]thioxanthen-9-one
• 别名: 2-异丙基-d7-硫杂蒽-9-酮; ITX-d7; 2-Isopropyl-d7-thioxanthen-9-one; 2-(1-Methylethyl-d7)-9H-thioxanthen-9-one; 2-(Isopropyl-d7)-9H-thioxanthen-2-one; 2-(Isopropyl-d7)thioxanthen-9-one; Photocure ITX-P-d7; Quantacure 597-d7; Quantacure 659-d7; Quantacure ITX-d7; Speedcure ITX-d7; 2-Isopropyl-d7 Thioxanthone

登记号

• CAS号: 1173019-24-3
• MDL号: MFCD09842833
• PubChem SID: 162251259
• PubChem CID: 71312403

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.8931117
• LogD (pH = 7.4): 4.8931117
• Log P: 4.8931117
• 摩尔折射率: 77.4504 cm^3
• 极化性: 29.849298 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

• 质量偏移: M+7

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 级别: analytical standard, for environmental analysis
• Empirical Formula (Hill Notation): C16D7H7OS

详细说明

Toronto Research Chemicals - I873502

A labelled thioxanthone derivative useful as photoinitiators.

参考文献

• le Fur, Y., et al.: J. Agric. Food Chem., 47, 2860 (1999)
• Sanz, M., et al.: Food Chem., 84, 133 (1999)
• Herent, M., et al.: J. Pharm. Biomed. Anal., 43, 886 (1999)