1,4-dichlorobenzene

• ChemBase ID: 92278
• Molecular Formular: C6H4Cl2
• Molecular Mass: 147.00196
• Monoisotopic Mass: 145.96900549
• SMILES: Clc1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)Cl
• InChI: InChI=1S/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H
• InChIKey: OCJBOOLMMGQPQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dichlorobenzene
• IUPAC Traditional name: paradi; PARA
• Synonyms: p-Dichlorobenzene; 1,4-Dichlorobenzene; p-DCB; PDB; Paramoth; Para crystals; Paracide; Moth Nuggets; para-Dichlorobenzene; p-Dichlorobenzene; 1,4-Dichlorobenzene; 1,4-二氯苯

Database IDs

• CAS Number: 106-46-7
• EC Number: 203-400-5
• MDL Number: MFCD00000604
• Beilstein Number: 1680023
• Merck Index: 143057
• PubChem SID: 24861938; 24893960; 162078976; 24872046
• PubChem CID: 4685
• CHEMBL: 190982
• Chemspider ID: 13866817
• KEGG ID: C07092
• Unique Ingredient Identifier: D149TYB5MK
• Wikipedia Title: 1,4-Dichlorobenzene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.1813352
• LogD (pH = 7.4): 3.1813352
• Log P: 3.1813352
• Molar Refractivity: 35.6676 cm^3
• Polarizability: 14.072669 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 10.5 mg/100 mL (20 °C) in water
• Melting Point: 52-54 °C(lit.); 52-55 °C; 52-56°C; 53.5°C
• Boiling Point: 173 °C(lit.); 173-174°C; 174°C
• Flash Point: 150.8 °F; 65°C(149°F); 66 °C; 66 °C
• Density: 1.241 g/mL at 25 °C(lit.); 1.248; 1.25 g/cm3, solid
• Vapor Pressure: 1.03 mmHg ( 25 °C)
• Vapor Density: 5.07 (vs air)

Safety Information

• RTECS: CZ4550000
• European Hazard Symbols: Nature polluting (N); N; Carc.Cat.3; X; Harmful (Xn); Xn;
• UN Number: 3077; UN3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3; III
• Risk Statements: 36-40-50/53; R36 R40 R50/53
• Safety Statements: 36/37-46-60-61; S2 S36/37 S46 S60 S61
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS08; GHS09
• GHS Signal Word: Warning
• NFPA704:
  

  2

  2
• GHS Hazard statements: H319-H351-H410; H351-H400-H410-H302-H319
• GHS Precautionary statements: P273-P281-P305 + P351 + P338-P501; P280-P281-P305+P351+P338-P301+P312-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves; 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 3077 9/PG 3

Pharmacology Properties

• Gene Information: human ... CYP2A6(1548)mouse ... Cyp2a5(13087)

Product Information

• Purity: ≥99%; ≥99.0%; ≥99.0% (GC); 99+%
• Grade: analytical standard; PESTANAL®, analytical standard; purum; SAJ first grade
• Packaging: ampule of 5000 mg
• Empirical Formula (Hill Notation): C6H4Cl2

DETAILS

Sigma Aldrich - D56829

Packaging
100 g in poly bottle
3 kg in poly drum

Sigma Aldrich - 35775

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH