4-amino-2,5-dichlorophenol

• ChemBase ID: 68803
• Molecular Formular: C6H5Cl2NO
• Molecular Mass: 178.016
• Monoisotopic Mass: 176.97481915
• SMILES: c1(c(cc(c(c1)Cl)N)Cl)O
• Canonical SMILES: Nc1cc(Cl)c(cc1Cl)O
• InChI: InChI=1S/C6H5Cl2NO/c7-3-2-6(10)4(8)1-5(3)9/h1-2,10H,9H2
• InChIKey: RVLKXVCJBJCTCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2,5-dichlorophenol
• IUPAC Traditional name: 4-amino-2,5-dichlorophenol
• Synonyms: 2,5-Dichloro-4-aminophenol

Database IDs

• CAS Number: 50392-39-7
• MDL Number: MFCD09743861
• PubChem SID: 162034533
• PubChem CID: 9794025

CALCULATED PROPERTIES

• Acid pKa: 8.153646
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0462012
• LogD (pH = 7.4): 1.9786606
• Log P: 2.0488439
• Molar Refractivity: 42.3489 cm^3
• Polarizability: 15.9247265 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%