1-chloro-4-[2,2-dichloro-1-(4-chlorophenyl)ethyl]benzene

• ChemBase编号: 108635
• 分子式: C14H10Cl4
• 平均质量: 320.0412
• 单一同位素质量: 317.95366104
• SMILES: ClC(Cl)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
• Canonical SMILES: ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)Cl
• InChI: InChI=1S/C14H10Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8,13-14H
• InChIKey: AHJKRLASYNVKDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-chloro-4-[2,2-dichloro-1-(4-chlorophenyl)ethyl]benzene
• IUPAC传统名: DDD; dichlorodiphenyldichloroethane
• 别名: 1,1-二氯-2,2-双(4-氯苯基)乙烷; 1,1-二氯-2,2-双(4-氯苯基)乙烷; 4,4′-DDD 溶液; 1,1-Dichloro-2,2-bis(4-chlorophenyl)ethane; 4,4′-DDD; 2,2-bis(p-CHLOROPHENYL)-1,1-DICHLOROETHANE; 4,4′-DDD; TDE; 1,1-Dichloro-2,2-bis(4-chlorophenyl)ethane; Dichlorodiphenyldichloroethane; 1,1-Bis(4-chlorophenyl)-2,2-dichloroethane; 4,4'-DDD; 4,4'-TDE; Dilene; ME 1700; NSC 8941; Rhothane; p,p'-DDD; 4,4'-1,1-Dichloro-2,2-bis(p-chlorophenyl)ethane; p,p'-Dichlorodiphenyldichloroethane; p,p'-Dichlorodiphenylethylene Dichloride; 2,2-Bis(4-chlorophenyl)-1,1-dichloroethane; p,p'-TDE; 2,2-Di(p-chlorophenyl)-1,1-dichloroethane; 4,4'-Dichlorodiphenyldichloroethane; 4,4′-DDD solution

登记号

• CAS号: 72-54-8
• EC号: 200-783-0
• MDL号: MFCD00000851
• Beilstein号: 4-05-00-01884; 1914072
• PubChem SID: 24891742; 24872524; 24872212; 162094603; 24861831; 24864968; 24891743
• PubChem CID: 6294
• CHEBI ID: 27841
• CHEMBL: 196590
• Chemspider ID: 6057
• KEGG ID: C06636
• 医学主题词(MeSH): DDD
• 维基百科标题: Dichlorodiphenyldichloroethane

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 6.110365
• LogD (pH = 7.4): 6.110365
• Log P: 6.110365
• 摩尔折射率: 79.9654 cm^3
• 极化性: 30.932915 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: 0.09 mg/L in water
• 外观: Colorless and crystalline
• 熔点: 109.5 °C (229.1°F); 109-110°C; 109-111 °C; 94-96 °C
• 沸点: 193°C; 350 °C (662°F)
• 闪点: 11 °C; 51.8 °F
• 蒸汽压: 1.35×10^-6 mm Hg
• 分配系数: 6.02 (octanol-water)
• 亨利常数: 6.6×10^-6 atm ? m3/mol
• 大气中OH自由基反应速率: 4.34×10^-12 cm3/molecule ? s

安全信息

• RTECS编号: KI0700000
• 欧盟危险性物质标志: 易燃性(Flammable) (F); 环境危害性(Nature polluting) (N); 有毒(Toxic) (T)
• 联合国危险货物编号: 1230; 2811
• 德国WGK号: 1; 2; 3
• 联合国危险货物等级: 3; 6.1
• 联合国危险货物包装类别(PG): 2; 3
• 危险公开号: 11-23/24/25-39/23/24/25; 11-23/24/25-39/23/24/25-50/53; 21-25-40-50/53; R:25-27
• 安全公开号: 16-36/37-45-61; 36/37-45-60-61; 7-16-36/37-45; R; S:28-29-36/37/39-45
• GHS危险品标识: GHS02; GHS06; GHS08; GHS09
• GHS警示词: Danger
• GHS危险声明: H225-H301 + H311 + H331-H370-H410; H225-H301-H311-H331-H370; H301-H312-H351-H410
• GHS警示性声明: P210-P260-P273-P280-P301 + P310-P311; P210-P260-P280-P301 + P310-P311; P273-P280-P301 + P310-P501
• 个人保护装置: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1230 3/PG 2; UN 2811 6.1/PG 3
• 保存温度: 2-8°C

药理学性质

• 半衰期: 4 days in air; 160 days in anaerobic soil; when in water (hydrolysis), depends on various factors (one or more decades in rivers and lakes, 190 years at 27 °C and pH 3–5)
• 相关基因信息: mouse ... Esr1(13982)rat ... Ar(24208)

产品相关信息

• 纯度: 97%
• 浓度: 20 μg/mL in methanol; 5000 μg/mL in methanol
• 级别: analytical standard; PESTANAL®, analytical standard; technical grade
• 包装: ampule of 1 mL; ampule of 1000 mg
• 线性分子式: (ClC6H4)2CHCHCl2

详细说明

MP Biomedicals - 05208146

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 35486

法律信息
PESTANAL 注册商标 Sigma-Aldrich Laborchemikalien GmbH

Toronto Research Chemicals - D434185

4,4'-Dichlorodiphenyldichloroethane is a synthetic organochlorine insecticide. 4,4'-Dichlorodiphenyldichloroethane is a metabolite of 4,4'-Dichlorodiphenyltrichloroethane (D434195). 4,4'-Dichlorodiphenyldichloroethane is a probable carcinogen (Group B2).

参考文献

• Tao, S. et al.: Environ. Sci. Technol., 39, 2494 (2005)
• Zhou, Q. et al.: J. Chrom. A, 1216, 6680 (2005)
• Weiderpass, E. et al.: Cancer Epidemiol. Biomark. Prev,., 9, 487 (2005)