hexacyclo[16.3.1.02,7.08,21.011,20.014,19]docosa-1(21),2,4,6,8,10,12,14,16,18(22),19-undecaene

• ChemBase编号: 158063
• 分子式: C22H12
• 平均质量: 276.33068
• 单一同位素质量: 276.09390038
• SMILES: c1ccc2c(c1)c1ccc3ccc4cccc5c4c3c1c2c5
• Canonical SMILES: c1ccc2c(c1)c1cc3cccc4c3c3c1c2ccc3cc4
• InChI: InChI=1S/C22H12/c1-2-7-17-16(6-1)18-11-10-14-9-8-13-4-3-5-15-12-19(17)22(18)21(14)20(13)15/h1-12H
• InChIKey: SXQBHARYMNFBPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: hexacyclo[16.3.1.0^2,^7.0^8,^2^1.0^1^1,^2^0.0^1^4,^1^9]docosa-1(21),2,4,6,8,10,12,14,16,18(22),19-undecaene
• IUPAC传统名: indeno(1,2,3-CD)pyrene
• 别名: 茚并[1,2,3-c,d]芘 溶液; 茚并[1,2,3-cd]芘; Indeno[1,2,3-c,d]pyrene solution; Indeno[1,2,3-cd]pyrene; 1,10-(1,2-Phenylene)pyrene; 1,10-(o-Phenylene)pyrene; Indeno(1,2,3-cd)pyrene; Indeno[1,2,3-cd]pyrene

登记号

• CAS号: 193-39-5
• EC号: 205-893-2; 203-806-2
• MDL号: MFCD00152577
• Beilstein号: 1879312
• PubChem SID: 162252199
• PubChem CID: 9131

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 5.6051326
• LogD (pH = 7.4): 5.6051326
• Log P: 5.6051326
• 摩尔折射率: 90.937 cm^3
• 极化性: 42.008583 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: false

分子性质

理化性质

• 闪点: -.4 °F; -18 °C

安全信息

• 欧盟危险性物质标志: 易燃性(Flammable) (F); 环境危害性(Nature polluting) (N); 有害性(Harmful) (Xn)
• 联合国危险货物编号: 1145
• 德国WGK号: 2; 3
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 2
• 危险公开号: 11-38-50/53-65-67; 40
• 安全公开号: 36/37; 9-16-25-33-60-61-62
• GHS危险品标识: GHS02; GHS07; GHS08; GHS09
• GHS警示词: Danger; Warning
• GHS危险声明: H225-H304-H315-H336-H410; H351
• GHS警示性声明: P210-P261-P273-P301 + P310-P331-P501; P281
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1145 3/PG 2
• 保存温度: 2-8°C

产品相关信息

• 浓度: 100 ng/μL in cyclohexane
• 级别: analytical standard; analytical standard, for environmental analysis
• 包装: ampule of 10 mg
• Empirical Formula (Hill Notation): C22H12

详细说明

Toronto Research Chemicals - I510960

Indeno[1,2,3-cd]pyrene is a polycyclic aromatic hydrocarbon (PAH) and a known carcinogen. Indeno[ 1,2,3-cd]pyrene is listed as a priority pollutant by the Environmental Protection Agency (EPA). Indeno[1,2,3-cd]pyrene has been detected in automobile engine

参考文献

• Rice, J.E. et al.: J. Org. Chem., 51, 2428 (1986)
• Smith, C.J. et al.: Food Clin. Toxicol., 38, 637 (1986)
• Panalaks, T.: J. Environ. Sci. Health. Part B Pest. Food Cont. Agric. Wastes, B11, 299 (1986)