2,4-dichlorophenol

• ChemBase ID: 78048
• Molecular Formular: C6H4Cl2O
• Molecular Mass: 163.00136
• Monoisotopic Mass: 161.96392011
• SMILES: Clc1cc(c(cc1)O)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
• InChIKey: HFZWRUODUSTPEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichlorophenol
• IUPAC Traditional name: 2,4-dichlorophenol
• Synonyms: 2,4-Dichloro-1-hydroxybenzene; 2,4-Dichlorophenol; 2,4-Dichlorophenol; 2,4-二氯苯酚

Database IDs

• CAS Number: 120-83-2
• EC Number: 204-429-6
• MDL Number: MFCD00002169
• Beilstein Number: 742467
• Merck Index: 143072
• PubChem SID: 24872052; 24846717; 24862182; 24861959; 162042882
• PubChem CID: 8449
• CHEBI ID: 16738
• CHEMBL: 1143
• Chemspider ID: 8140
• KEGG ID: C02625
• Unique Ingredient Identifier: R669TG1950
• Wikipedia Title: 2,4-Dichlorophenol

CALCULATED PROPERTIES

• Acid pKa: 7.440408
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8728518
• LogD (pH = 7.4): 2.5992773
• Log P: 2.87777
• Molar Refractivity: 37.6485 cm^3
• Polarizability: 14.748643 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 5 g/100mL in water
• Apperance: White/off-white crystalline solid
• Melting Point: 39-43 °C; 40-44°C; 42 - 43°C; 42-43 °C(lit.); 42-43°C
• Boiling Point: 209 - 210°C; 209-210 °C(lit.); 209-210°C; 209-210°C
• Flash Point: 114 °C; 114°C(237°F); 237.2 °F
• Density: 1.38g/cm^3

Safety Information

• Storage Warning: Toxic/Corrosive
• RTECS: SK8575000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2928; UN2928
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 22-24-34-51/53; R22 R24 R34 R51/53
• Safety Statements: 26-36/37/39-45-61; S26 S36/37/39 S45 S61
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS09
• GHS Signal Word: Danger
• NFPA704:
  

  1

  4

  0

  COR
• LD50: 47.0 mg/kg (Oral in rats); 790.0 mg/kg (Dermal exposure in mammals)
• GHS Hazard statements: H302-H311-H314-H411; H311-H302-H314-H318-H411-H401
• GHS Precautionary statements: P273-P280-P305 + P351 + P338-P310; P280-P273-P305+P351+P338-P309-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P2 (EN 143) respirator cartridges, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2928 6.1/PG 2

Product Information

• Purity: ≥97.0% (HPLC); 98%; 99%
• Grade: analytical standard; PESTANAL®, analytical standard; purum
• Packaging: ampule of 5000 mg
• Linear Formula: Cl2C6H3OH

DETAILS

MP Biomedicals - 05210972

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D6023

Physical form
以熔融态包装

Sigma Aldrich - 105953

Packaging
5, 100, 250 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 105953.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Sigma Aldrich - 35811

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