2,4-dichloro-3,5-dimethyl-6-nitrophenol

• ChemBase ID: 78919
• Molecular Formular: C8H7Cl2NO3
• Molecular Mass: 236.05208
• Monoisotopic Mass: 234.98029845
• SMILES: [N+](=O)(c1c(c(c(c(c1C)Cl)C)Cl)O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(C)c(Cl)c(c(c1O)Cl)C
• InChI: InChI=1S/C8H7Cl2NO3/c1-3-5(9)4(2)7(11(13)14)8(12)6(3)10/h12H,1-2H3
• InChIKey: LZQIEGPPHXRHQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-3,5-dimethyl-6-nitrophenol
• IUPAC Traditional name: 2,4-dichloro-3,5-dimethyl-6-nitrophenol
• Synonyms: 2,4-dichloro-3,5-dimethyl-6-nitrophenol

Database IDs

• MDL Number: MFCD00275897
• PubChem SID: 162043682
• PubChem CID: 2774432

CALCULATED PROPERTIES

• Acid pKa: 4.7902694
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.080506
• LogD (pH = 7.4): 1.9604453
• Log P: 3.8445969
• Molar Refractivity: 55.0556 cm^3
• Polarizability: 20.29387 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true