3,5-dichlorobenzene-1,2-diol

• ChemBase ID: 147559
• Molecular Formular: C6H4Cl2O2
• Molecular Mass: 179.00076
• Monoisotopic Mass: 177.95883473
• SMILES: c1c(cc(c(c1O)O)Cl)Cl
• Canonical SMILES: Clc1cc(O)c(c(c1)Cl)O
• InChI: InChI=1S/C6H4Cl2O2/c7-3-1-4(8)6(10)5(9)2-3/h1-2,9-10H
• InChIKey: XSXYVLIPQMXCBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichlorobenzene-1,2-diol
• IUPAC Traditional name: 3,5-dichlorocatechol
• Synonyms: 3,5-Dichlorocatechol; 3,5-二氯儿茶酚

Database IDs

• CAS Number: 13673-92-2
• MDL Number: MFCD02683889
• PubChem SID: 162241747; 24878860
• PubChem CID: 26173

CALCULATED PROPERTIES

• Acid pKa: 7.5695524
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5705483
• LogD (pH = 7.4): 2.3519444
• Log P: 2.5742044
• Molar Refractivity: 39.6294 cm^3
• Polarizability: 15.433029 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79.5-84.5 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-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 - 545899

Packaging
1 g in glass bottle