3,4,6-trichloro-2-nitrophenol

• ChemBase ID: 243025
• Molecular Formular: C6H2Cl3NO3
• Molecular Mass: 242.44398
• Monoisotopic Mass: 240.91002597
• SMILES: c1([N+](=O)[O-])c(c(cc(c1O)Cl)Cl)Cl
• Canonical SMILES: [O-][N+](=O)c1c(O)c(Cl)cc(c1Cl)Cl
• InChI: InChI=1S/C6H2Cl3NO3/c7-2-1-3(8)6(11)5(4(2)9)10(12)13/h1,11H
• InChIKey: XWLBYVXDCGYXGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,6-trichloro-2-nitrophenol
• IUPAC Traditional name: 3,4,6-trichloro-2-nitrophenol
• Synonyms: 3,4,6-trichloro-2-nitrophenol

Database IDs

• MDL Number: MFCD01707216
• PubChem SID: 164298935
• PubChem CID: 6718

CALCULATED PROPERTIES

• Acid pKa: 4.0506887
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.078281
• LogD (pH = 7.4): 1.4957289
• Log P: 3.4217987
• Molar Refractivity: 49.778 cm^3
• Polarizability: 18.877644 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 3.546

Product Information

• Purity: 95%