chlorobenzene

• ChemBase编号: 92277
• 分子式: C6H5Cl
• 平均质量: 112.5569
• 单一同位素质量: 112.00797784
• SMILES: Clc1ccccc1
• Canonical SMILES: Clc1ccccc1
• InChI: InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H
• InChIKey: MVPPADPHJFYWMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: chlorobenzene
• IUPAC传统名: chlorobenzene
• 别名: 氯苯, 光谱级; 氯苯, HPLC级; 氯苯, ACS; 氯苯; Chlorobenzene, Spectrophotometric Grade; Chlorobenzene, HPLC Grade; Chlorobenzene, ACS; CP 27; IP Carrier T 40; MCB; NSC 8433; Tetrosin SP; Phenyl chloride; Chlorobenzene; monochlorobenzene; Benzene chloride; CHLOROBENZENE ACS REAGENT GRADE; CHLOROBENZENE, HPLC/SPECTRO GRADE; Chlorobenzene

登记号

• CAS号: 108-90-7
• EC号: 203-628-5
• MDL号: MFCD00000530
• Beilstein号: 605632
• 默克索引号: 142121
• PubChem SID: 24846542; 24856384; 24872017; 162078975; 24846208; 24857162; 24853992; 24859206; 24853995
• PubChem CID: 7964
• CHEBI ID: 28097
• CHEMBL: 16200
• Chemspider ID: 7676
• KEGG ID: C06990
• 美国药典/FDA物质标识码: K18102WN1G
• 维基百科标题: Chlorobenzene

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 2.5772905
• LogD (pH = 7.4): 2.5772905
• Log P: 2.5772905
• 摩尔折射率: 30.8628 cm^3
• 极化性: 12.187332 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: low in water; soluble in most organic solvents
• 外观: APHA: ≤30; colorless liquid; Liquid
• 熔点: -45 °C; -45 °C(lit.); -45°C; -45°C
• 沸点: 130 - 132 °C at 1013 hPa; 131°C; 132 °C(lit.); 132°C; 132°C
• 闪点: 27 °C; 27°C; 28°C(82°F); 29 °C; 80.6 °F; ca. 27 °C (closed cup)
• 自燃点: 1178 °F; ca. 590 °C
• 密度: 1.106; 1.106 g/cm^3 at 20 °C; 1.106 g/mL at 25 °C(lit.); 1.11 g/cm3, liquid
• 折射率: 1.5240; n20/D 1.524(lit.); n20/D 1.525
• 蒸汽压: 11.7 hPa at 20 °C; 11.8 mmHg ( 25 °C)
• 蒸汽密度: 3.86 (vs air); 3.88 (air = 1)
• 紫外吸收波长: λ: 288 nm Amax: 1.0; λ: 290 nm Amax: 0.40; λ: 300 nm Amax: 0.05; λ: 325 nm Amax: 0.04; λ: 360-400 nm Amax: 0.01

安全信息

• 保存条件: Room Temperature (15-30°C)
• 保存注意事项: Flammable/Harmful
• RTECS编号: CZ0175000
• 欧盟危险性物质标志: 易燃性(Flammable) (F); 环境危害性(Nature polluting) (N); X; 有害性(Harmful) (Xn)
• 联合国危险货物编号: 1134; UN1134
• 德国WGK号: 2
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 3; III
• 澳大利亚Hazchem: 2Y
• 危险公开号: 10-20-51/53; R:10-20-51/53; R10 R20 R51/53
• 安全公开号: 24/25-61; S:23-24/25-61; S24/25 S61
• 欧盟危险货物分类: F1
• 欧盟危险识别号(EUHIN): 3B
• 美国ERG指导号: 130
• TSCA收录: 是
• GHS危险品标识: GHS02; GHS07; GHS09
• GHS警示词: Warning
• NFPA704:
  

  3

  3

  0
• 爆炸极限: 7.1 %
• GHS危险声明: H226-H302 + H332-H411; H226-H332-H303-H401-H411; H226-H332-H411
• GHS警示性声明: P210-P241-P261-P303+P361+P353-P403+P235-P501A; P262-P273; P273
• 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 1134 3/PG 3

产品相关信息

• 纯度: ≥98.0% (GC); ≥99% (GC); ≥99.0%; ≥99.5%; ≥99.5% (GC); ≥99.7% (GC); 99%; 99.5%; 99.8%; 99.9%
• 级别: absolute; ACS; ACS reagent; analytical standard; analytical standard, for environmental analysis; anhydrous; CHROMASOLV®; for HPLC; HPLC; puriss.; puriss. p.a.; purum; REAGENT; ReagentPlus®; SAJ first grade; SAJ special grade; technical
• 包装: ampule of 5000 mg
• 蒸发残渣: <0.0003%; <0.0005%; ≤0.003%; ≤0.02%
• 杂质: <0.005% water; ≤0.004 meq/g Titr. acid; ≤0.01% water; ≤0.03% free acid (as CH3COOH); ≤0.03% water (Karl Fischer)
• 痕量阳离子: Al: ≤0.5 mg/kg; Ba: ≤0.1 mg/kg; Bi: ≤0.1 mg/kg; Ca: ≤0.5 mg/kg; Cd: ≤0.05 mg/kg; Co: ≤0.02 mg/kg; Cr: ≤0.02 mg/kg; Cu: ≤0.02 mg/kg; Fe: ≤0.1 mg/kg; K: ≤0.5 mg/kg; Li: ≤0.1 mg/kg; Mg: ≤0.1 mg/kg; Mn: ≤0.02 mg/kg; Mo: ≤0.1 mg/kg; Na: ≤0.5 mg/kg; Ni: ≤0.02 mg/kg; Pb: ≤0.1 mg/kg; Sr: ≤0.1 mg/kg; Zn: ≤0.1 mg/kg
• 有效期: (limited shelf life, expiry date on the label)
• 提纯方法: glass distillation
• 品质说明: over molecular sieve (H2O ≤0.005%)
• λ: H2O reference
• Empirical Formula (Hill Notation): C6H5Cl

详细说明

MP Biomedicals - 02193813

ACS Reagent Grade
Purity: 99.5%

Sigma Aldrich - 320234

法律信息
ReagentPlus 注册商标 Sigma-Aldrich Co. LLC

Sigma Aldrich - 284513

包装
1, 2 L in Sure/Seal™
100 mL in Sure/Seal™

Sigma Aldrich - 101389

包装
1, 4 L in glass bottle
20 L in steel drum
法律信息
ReagentPlus 注册商标 Sigma-Aldrich Co. LLC

Sigma Aldrich - 319996

包装
1, 6×1, 2, 2.5, 4×4 L in glass bottle
20 L in steel drum
500 mL in glass bottle

Sigma Aldrich - 270644

包装
1, 2, 4×4 L in glass bottle
100 mL in glass bottle
法律信息
CHROMASOLV 注册商标 Sigma-Aldrich Laborchemikalien GmbH

Toronto Research Chemicals - C364530

Chlorobenzene is a halogenated benzene used in chemical toxicity QSAR research for agricultural pollution.

参考文献

• Fielden, M., et al.: Curr. Opin. Drug Discovery Dev., 9, 84 (2006)
• Jonker, M., et al.: Carcinogenesis, 30, 1805 (2006)
• Jennen, D., et al.: Toxicol. Sci., 115, 66 (2006)