chlorobenzene

• ChemBase ID: 92277
• Molecular Formular: C6H5Cl
• Molecular Mass: 112.5569
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: chlorobenzene
• IUPAC Traditional name: chlorobenzene
• Synonyms: 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; 氯苯, 光谱级; 氯苯, HPLC级; 氯苯, ACS; 氯苯

Database IDs

• CAS Number: 108-90-7
• EC Number: 203-628-5
• MDL Number: MFCD00000530
• Beilstein Number: 605632
• Merck Index: 142121
• PubChem SID: 24846542; 24846208; 24857162; 24853992; 24856384; 24872017; 162078975; 24859206; 24853995
• PubChem CID: 7964
• CHEBI ID: 28097
• CHEMBL: 16200
• Chemspider ID: 7676
• KEGG ID: C06990
• Unique Ingredient Identifier: K18102WN1G
• Wikipedia Title: Chlorobenzene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.5772905
• LogD (pH = 7.4): 2.5772905
• Log P: 2.5772905
• Molar Refractivity: 30.8628 cm^3
• Polarizability: 12.187332 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: low in water; soluble in most organic solvents
• Apperance: APHA: ≤30; colorless liquid; Liquid
• Melting Point: -45 °C; -45 °C(lit.); -45°C; -45°C
• Boiling Point: 130 - 132 °C at 1013 hPa; 131°C; 132 °C(lit.); 132°C; 132°C
• Flash Point: 27 °C; 27°C; 28°C(82°F); 29 °C; 80.6 °F; ca. 27 °C (closed cup)
• Auto Ignition Point: 1178 °F; ca. 590 °C
• Density: 1.106; 1.106 g/cm^3 at 20 °C; 1.106 g/mL at 25 °C(lit.); 1.11 g/cm3, liquid
• Refractive Index: 1.5240; n20/D 1.524(lit.); n20/D 1.525
• Vapor Pressure: 11.7 hPa at 20 °C; 11.8 mmHg ( 25 °C)
• Vapor Density: 3.86 (vs air); 3.88 (air = 1)
• Absorption Wavelength: 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

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Flammable/Harmful
• RTECS: CZ0175000
• European Hazard Symbols: Flammable (F); Nature polluting (N); X; Harmful (Xn)
• UN Number: 1134; UN1134
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3; III
• Australian Hazchem: 2Y
• Risk Statements: 10-20-51/53; R:10-20-51/53; R10 R20 R51/53
• Safety Statements: 24/25-61; S:23-24/25-61; S24/25 S61
• EU Classification: F1
• EU Hazard Identification Number: 3B
• Emergency Response Guidebook(ERG) Number: 130
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07; GHS09
• GHS Signal Word: Warning
• NFPA704:
  

  3

  3

  0
• Explode Limits: 7.1 %
• GHS Hazard statements: H226-H302 + H332-H411; H226-H332-H303-H401-H411; H226-H332-H411
• GHS Precautionary statements: P210-P241-P261-P303+P361+P353-P403+P235-P501A; P262-P273; P273
• Personal Protective Equipment: 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

Product Information

• Purity: ≥98.0% (GC); ≥99% (GC); ≥99.0%; ≥99.5%; ≥99.5% (GC); ≥99.7% (GC); 99%; 99.5%; 99.8%; 99.9%
• Grade: 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
• Packaging: ampule of 5000 mg
• Evaporation Residue: <0.0003%; <0.0005%; ≤0.003%; ≤0.02%
• Impurities: <0.005% water; ≤0.004 meq/g Titr. acid; ≤0.01% water; ≤0.03% free acid (as CH3COOH); ≤0.03% water (Karl Fischer)
• Cation Traces: 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
• Shelf Life: (limited shelf life, expiry date on the label)
• Purified By: glass distillation
• Quality: over molecular sieve (H2O ≤0.005%)
• λ: H2O reference
• Empirical Formula (Hill Notation): C6H5Cl

DETAILS

MP Biomedicals - 02193813

ACS Reagent Grade
Purity: 99.5%

Sigma Aldrich - 320234

Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

Sigma Aldrich - 284513

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

Sigma Aldrich - 101389

Packaging
1, 4 L in glass bottle
20 L in steel drum
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

Sigma Aldrich - 319996

Packaging
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

Packaging
1, 2, 4×4 L in glass bottle
100 mL in glass bottle
Legal Information
CHROMASOLV is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Toronto Research Chemicals - C364530

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

REFERENCES

• 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)