2-amino-3,4,6-trichlorophenol

• ChemBase ID: 243779
• Molecular Formular: C6H4Cl3NO
• Molecular Mass: 212.46106
• Monoisotopic Mass: 210.93584679
• SMILES: c1(c(c(cc(c1O)Cl)Cl)Cl)N
• Canonical SMILES: Oc1c(Cl)cc(c(c1N)Cl)Cl
• InChI: InChI=1S/C6H4Cl3NO/c7-2-1-3(8)6(11)5(10)4(2)9/h1,11H,10H2
• InChIKey: QQDKXJSYZGJGKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3,4,6-trichlorophenol
• IUPAC Traditional name: 2-amino-3,4,6-trichlorophenol
• Synonyms: 2-amino-3,4,6-trichlorophenol

Database IDs

• MDL Number: MFCD06252434
• PubChem SID: 164299689
• PubChem CID: 22823

CALCULATED PROPERTIES

• Acid pKa: 7.7082396
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6501372
• LogD (pH = 7.4): 2.4805493
• Log P: 2.6528885
• Molar Refractivity: 47.1537 cm^3
• Polarizability: 17.91862 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 2.868

Product Information

• Purity: 95%