(2H12)chrysene

• ChemBase编号: 146433
• 分子式: C18H12
• 平均质量: 228.28788
• 单一同位素质量: 228.09390038
• SMILES: c1ccc2c(c1)ccc1c2ccc2c1cccc2
• Canonical SMILES: c1ccc2c(c1)c1ccc3c(c1cc2)cccc3
• InChI: InChI=1S/C18H12/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h1-12H
• InChIKey: WDECIBYCCFPHNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (^2H₁₂)chrysene
• IUPAC传统名: (^2H₁₂)chrysene
• 别名: 屈-d12; Chrysene-d12; 1,2-Benzophenanthrene; 1,2-Benzphenanthrene; Benzo[a]phenanthrene; NSC 6175; [4]Phenacene; Chrysene

登记号

• CAS号: 218-01-9; 1719-03-5
• MDL号: MFCD00134283
• PubChem SID: 162240629; 24862445; 24867885
• PubChem CID: 3083729

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 4.941676
• LogD (pH = 7.4): 4.941676
• Log P: 4.941676
• 摩尔折射率: 75.4086 cm^3
• 极化性: 33.53465 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: true

分子性质

理化性质

• 熔点: 252-254 °C(lit.)
• 沸点: 448 °C(lit.)
• 质量偏移: M+12

安全信息

• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); 有毒(Toxic) (T)
• 联合国危险货物编号: 3077
• 德国WGK号: 3
• 联合国危险货物等级: 9
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 45-50/53-68
• 安全公开号: 53-45-60-61
• GHS危险品标识: GHS08; GHS09
• GHS警示词: Danger
• GHS危险声明: H341-H350-H410
• GHS警示性声明: P201-P273-P281-P308 + P313-P501
• RID/ADR: UN 3077 9/PG 3

产品相关信息

• 级别: analytical standard
• 同位素纯度: 98 atom % D
• 包装: ampule of 25 mg
• Mol. Weight: mol wt 240.12 by atom % calculation
• Empirical Formula (Hill Notation): C18D12

详细说明

Sigma Aldrich - 364614

包装
50, 250 mg in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Toronto Research Chemicals - C428000

Occurs in coal tar. Is formed during distillation of coal, in very small amount during distillation or pyrolysis of many fats and oils. Chrysene is one of the basic polycyclic aromatic hydrocarbon (PAH) which is toxic environmental pollutant and consisten

参考文献

• Anderson, D., et al.: Mutat. Res., 307, 261 (1994)
• Diamond, S., et al.: Environ. Toxicol. Chem., 25, 3015 (1994)
• Fotakis, G., et al.: Toxicol. Lett., 160, 171 (1994)