4,5-dichlorobenzene-1,2-diol

• ChemBase ID: 144808
• Molecular Formular: C6H4Cl2O2
• Molecular Mass: 179.00076
• Monoisotopic Mass: 177.95883473
• SMILES: c1c(c(cc(c1Cl)Cl)O)O
• Canonical SMILES: Oc1cc(Cl)c(cc1O)Cl
• InChI: InChI=1S/C6H4Cl2O2/c7-3-1-5(9)6(10)2-4(3)8/h1-2,9-10H
• InChIKey: ACCHWUWBKYGKNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichlorobenzene-1,2-diol
• IUPAC Traditional name: 4,5-dichlorocatechol
• Synonyms: 4,5-Dichloropyrocatechol; 4,5-Dichloro-1,2-benzenediol; 4,5-Dichloro-1,2-dihydroxybenzene; 4,5-Dichlorocatechol; 4,5-Dichlorocatechol; 4,5-二氯儿茶酚

Database IDs

• CAS Number: 3428-24-8
• EC Number: 222-331-1
• MDL Number: MFCD00463757
• PubChem SID: 162239020; 24878752
• PubChem CID: 18909

CALCULATED PROPERTIES

• Acid pKa: 8.153049
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.573247
• LogD (pH = 7.4): 2.5041199
• Log P: 2.5742044
• Molar Refractivity: 39.6294 cm^3
• Polarizability: 15.435735 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Dimethylformamide; Methanol
• Apperance: Brown Solid
• Melting Point: 110-115 °C(lit.)

Safety Information

• RTECS: UX1510000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H400
• GHS Precautionary statements: P261-P273-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: Cl2C6H2(OH)2

DETAILS

Sigma Aldrich - 547093

Packaging
1 g in glass bottle

Toronto Research Chemicals - D434000

Intermediate in the preparation of Dioxin derivatives.

REFERENCES

• Liu, G., et al.: J. Chem. Res., 6, 342 (2009)
• Michalowicz, J., et al.: Toxicol., 268, 171 (2009)