2,5-dichlorobenzene-1,4-diol

• ChemBase ID: 145652
• Molecular Formular: C6H4Cl2O2
• Molecular Mass: 179.00076
• Monoisotopic Mass: 177.95883473
• SMILES: c1c(c(cc(c1Cl)O)Cl)O
• Canonical SMILES: Oc1cc(Cl)c(cc1Cl)O
• InChI: InChI=1S/C6H4Cl2O2/c7-3-1-5(9)4(8)2-6(3)10/h1-2,9-10H
• InChIKey: AYNPIRVEWMUJDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichlorobenzene-1,4-diol
• IUPAC Traditional name: 2,5-dichlorohydroquinone
• Synonyms: 2,5-Dichlorohydroquinone; 1,4-Dichloro-2,5-dihydroxybenzene; 2,5-二氯对苯二酚

Database IDs

• CAS Number: 824-69-1
• EC Number: 212-533-8
• MDL Number: MFCD00041749
• PubChem SID: 24871686; 162239856
• PubChem CID: 65

CALCULATED PROPERTIES

• Acid pKa: 7.478105
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.569691
• LogD (pH = 7.4): 2.310234
• Log P: 2.5742044
• Molar Refractivity: 39.6294 cm^3
• Polarizability: 15.449518 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168-171 °C(lit.); 168-171°C

Safety Information

• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34; 36/37/38
• Safety Statements: 26-27-36/37/39-45; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: 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 3261 8/PG 3

Product Information

• Purity: 97%; 98%
• Linear Formula: Cl2C6H2(OH)2

DETAILS

Sigma Aldrich - 480487

Packaging
1, 5 g in glass bottle