4-amino-2,6-dichlorophenol hydrochloride

• ChemBase ID: 110539
• Molecular Formular: C6H6Cl3NO
• Molecular Mass: 214.47694
• Monoisotopic Mass: 212.95149686
• SMILES: Cl.Nc1cc(Cl)c(O)c(Cl)c1
• Canonical SMILES: Nc1cc(Cl)c(c(c1)Cl)O.Cl
• InChI: InChI=1S/C6H5Cl2NO.ClH/c7-4-1-3(9)2-5(8)6(4)10;/h1-2,10H,9H2;1H
• InChIKey: KCZRBWLAYMSXIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2,6-dichlorophenol hydrochloride
• IUPAC Traditional name: phenol, 4-amino-2,6-dichloro- hydrochloride
• Synonyms: 4-AMINO-2,6-DICHLOROPHENOL HYDROCHLORIDE

Database IDs

• CAS Number: 42486-53-3
• PubChem SID: 162095885
• PubChem CID: 162059

CALCULATED PROPERTIES

• Acid pKa: 7.379893
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.032028
• LogD (pH = 7.4): 1.7383798
• Log P: 2.0488439
• Molar Refractivity: 42.3489 cm^3
• Polarizability: 15.943083 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05215469

MP Biomedicals Rare Chemical collection