chrysene

• ChemBase编号: 87313
• 分子式: C18H12
• 平均质量: 228.28788
• 单一同位素质量: 228.09390038
• SMILES: c1cccc2c3c(ccc12)c1ccccc1cc3
• 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: chrysene
• IUPAC传统名: chrysene
• 别名: 屈; 1,2,5,6-Dibenzonaphthalene; Chrysene 99%; Chrysene; Benzo[a]phenanthrene; 1,2-Benzphenanthrene; Chrysene; 1,2,5,6-dibenzoNaphthalene; 4-Chloro-3,5-dimethylphenol-d6; 4-Chloro-3,5-xylenol-d6; 2,6-Dimethyl-4-hydroxy-1-chlorobenzene-d6; 2-Chloro-5-hydroxy-1,3-dimethylbenzene-d6; 2-Chloro-5-hydroxy-m-xylene-d6; 4-Chloro-5,3-dimethylphenol-d6; 4-Chloro-m-xylenol-d6; Benzytol-d6; Camel-d6; Chloroxylenol-d6; Desson-d6; Dettol-d6; Ecotru-d6; Espadol-d6; Finecide C 2000-d6; Hokubarine E 400-d6; Husept Extra-d6; NSC 4971-d6; Nipacide PX-d6; Ottasept-d6; Ottasept Extra-d6; PCMX-d6; Parametaxylenol-d6; RBA 777-d6; p-Chloro-3,5-xylenol-d6; p-Chloro-m-Xylenol-d6; Chloroxylenol-d6

登记号

• CAS号: 218-01-9
• EC号: 205-923-4
• MDL号: MFCD00003698
• Beilstein号: 1909297
• PubChem SID: 24861925; 24892204; 162074421
• PubChem CID: 9171; 10457109
• CHEBI ID: 51687
• CHEMBL: 85685
• Chemspider ID: 8817
• KEGG ID: C14222
• 美国药典/FDA物质标识码: 084HCM49PT
• 维基百科标题: Chrysene

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: 33.477818 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

• 溶解度: 1 mg/1300 mL in Ethanol; Chloroform; Insoluble in water; Methanol
• 外观: Orthorhombic bipyramidal plates; White Solid
• 熔点: 200-202°C; 252-254 °C(lit.); 252-256°C; 254°C
• 沸点: 448 °C(lit.); 448°C
• 密度: 1.274 g/cm^3

安全信息

• 保存条件: Refrigerator
• 保存注意事项: Toxic
• RTECS编号: GC0700000
• 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; R
• 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
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 3077 9/PG 3
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥97.0%; 97%; 98%
• 级别: analytical standard, for environmental analysis; BCR® certified Reference Material; purum
• Empirical Formula (Hill Notation): C18H12

详细说明

Sigma Aldrich - BCR269

法律信息
BCR 注册商标 European Commission

Sigma Aldrich - 35754

Caution
仅限于专业使用者。注意 - 避免接触 - 使用前请了解特别说明。

Sigma Aldrich - 27220

Quantity
λ 268nm，logε 5.10

Toronto Research Chemicals - C427952

Labelled Chloroxylenol. Chloroxylenol is an antiseptic and germicide. Chloroxylenol is used for mildew prevention. Chloroxylenol is also an antibacterial.

参考文献

• Heberer, T., et al.: Toxicol. Lett., 131, 5 (2002)
• Nikolaou, A., et al.: Anal. Bioanal. Chem., 387, 1225 (2002)
• Focazio, M., et al.: Sci. Total Environ., 402, 201 (2002)
• Miege, C., et al.: Environ. Pollut., 157, 1721 (2002)