2,4-dichloro-1-[(2H)oxy](2H3)benzene

• ChemBase ID: 167119
• Molecular Formular: C6H4Cl2O
• Molecular Mass: 163.00136
• Monoisotopic Mass: 161.96392011
• SMILES: c1(ccc(cc1Cl)Cl)O
• 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-dichloro-1-[(^2H)oxy](^2H₃)benzene
• IUPAC Traditional name: 2,4-dichloro-1-[(^2H)oxy](^2H₃)benzene
• Synonyms: 1,3-Dichloro-4-hydroxybenzene-d4; NSC 2879-d4; 2,4-Dichlorophenol-d4

Database IDs

• CAS Number: 202656-12-0
• PubChem SID: 162261252
• PubChem CID: 45038969

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: 14.8136015 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane; Methanol
• Apperance: Pale Brown Solid