pentachlorophenol

• ChemBase编号: 104481
• 分子式: C6HCl5O
• 平均质量: 266.33654
• 单一同位素质量: 263.84700305
• SMILES: Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
• Canonical SMILES: Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl
• InChI: InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H
• InChIKey: IZUPBVBPLAPZRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: pentachlorophenol
• IUPAC传统名: permite
• 别名: 五氯苯酚; 五氯苯酚 溶液; Pentachlorophenol; Pentachlorophenol solution; Chlorophen; Lauxtol; 2,3,4,5,6-Pentachlorophenol; Pentachlorophenate; PENTACHLOROPHENOL; Santophen; Pentachloron; Chlon; Dowicide 7, Pentacon; Penwan; Sinituhn; Penta; 1-Hydroxy-2,3,4,5,6-pentachlorobenzene; 1-Hydroxypentachlorobenzene; Chlorophenasic Acid; Dowicide 7; Dowicide EC 7; Dura Treet II; EP 30; EP 30 (pesticide); Fungifen; Grundier Arbezol; Liroprem; NSC 263497; PCP; PCP (pesticide); PKhF; Penchlorol; Penton 70; Pentor 70; Perchlorophenol; Permasan; Pol Nu; Preventol P; Santophen 20; Satophen; Witophen P; Woodtreat A; 2,3,4,5,6-pentachlorophenol

登记号

• CAS号: 87-86-5
• EC号: 201-778-6
• MDL号: MFCD00002162
• Beilstein号: 1285380
• PubChem SID: 24864934; 24872227; 24898341; 24862595; 162092725; 24899278
• PubChem CID: 992
• CHEBI ID: 17642
• CHEMBL: 75967
• Chemspider ID: 967
• KEGG ID: C02575
• 美国药典/FDA物质标识码: D9BSU0SE4T
• 维基百科标题: Pentachlorophenol

理论计算性质

• Acid pKa: 4.982652
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.069792
• LogD (pH = 7.4): 2.7910223
• Log P: 4.6899037
• 摩尔折射率: 52.0629 cm^3
• 极化性: 20.81 Å^3
• 极化表面积: 20.23 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: 0.020 g/L at 30 °C in water; Chloroform; Methanol
• 外观: White crystalline solid; White Solid
• 熔点: 165-180 °C(lit.); 188 - 191°C; 188 °C; 188°C; 188-190°C; 190–191 °C
• 沸点: 309–310 °C (dec.); 310 °C; 310 °C(lit.); 310°C
• 闪点: 11 °C; 48.2 °F; 51.8 °F; 9 °C
• 密度: 1.978 g/cm^3 at 22 °C; 1.978 g/mL at 25 °C(lit.); 1.987 at 20 °C (water = 1)
• 蒸汽压: 0.00011 mm Hg at 20 °C; 40 mmHg ( 211.2 °C)
• 蒸汽密度: 9.2 (vs air); 9.20 (air = 1)
• 疏水性(logP): 4.714

安全信息

• 保存条件: Refrigerator; Room Temperature (15-30°C)
• RTECS编号: SM6300000
• 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); 剧毒(Highly toxic) (T+)
• 联合国危险货物编号: 1230; 3155
• 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; II
• 澳大利亚Hazchem: 2X
• 危险公开号: 11-23/24/25-39/23/24/25; 11-23/24/25-39/23/24/25-51/53; 11-23/24/25-39/23/24/25-52/53; 24/25-26-36/37/38-40-50/53; R:24/25-26-36/37/38-40-50/53
• 安全公开号: 16-36/37-45-61; 22-36/37-45-52-60-61; 7-16-36/37-45; R; S:22-45-60-61-36/37
• 欧盟危险货物分类: T2
• 欧盟危险识别号(EUHIN): 6.1B
• 美国ERG指导号: 154
• 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-H411; H225-H301-H311-H331-H370; H225-H301-H311-H331-H370-H412; H301 + H311-H315-H319-H330-H335-H351-H410; H301-H311-H315-H319-H330-H335-H351-H410
• GHS警示性声明: P210-P260-P273-P280-P301 + P310-P311; P210-P260-P280-P301 + P310-P311; P260-P273-P280-P284-P301 + P310-P305 + P351 + P338
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1230 3/PG 2; UN 3155 6.1/PG 2
• 保存温度: 2-8°C

产品相关信息

• 纯度: 95%; 95+%; 97%
• 浓度: 100 ng/μL in methanol; 500 μg/mL in methanol; 5000 μg/mL in methanol
• 级别: analytical standard; PESTANAL®, analytical standard
• 包装: ampule of 1 mL; ampule of 1000 mg
• 线性分子式: C6Cl5OH

详细说明

MP Biomedicals - 05218397

MP Biomedicals Rare Chemical collection

Sigma Aldrich - P2604

包装
5, 100 g in glass bottle

Sigma Aldrich - 36594

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

Toronto Research Chemicals - P238100

Used as insecticide for terminate control; pre-harvest defoliant; general herbicide. Antimicrobial preservative and fungicide for wood, wood products, starches, textiles, paints, adhesives, leather, pulp, paper, industrial waste systems, building material

参考文献

• Gaines, T.B., et al.: Toxicol. Appl. Pharmacol., 14, 515 (1969)