2-amino-4,5-dichlorophenol

• ChemBase ID: 78004
• Molecular Formular: C6H5Cl2NO
• Molecular Mass: 178.016
• Monoisotopic Mass: 176.97481915
• SMILES: Oc1c(cc(c(c1)Cl)Cl)N
• Canonical SMILES: Oc1cc(Cl)c(cc1N)Cl
• InChI: InChI=1S/C6H5Cl2NO/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H,9H2
• InChIKey: UVIBWGFLURLRHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4,5-dichlorophenol
• IUPAC Traditional name: 2-amino-4,5-dichlorophenol
• Synonyms: 4,5-Dichloro-2-hydroxyaniline; 2-Amino-4,5-dichlorophenol

Database IDs

• CAS Number: 28443-57-4
• MDL Number: MFCD12406838
• PubChem SID: 162042840
• PubChem CID: 3015415

CALCULATED PROPERTIES

• Acid pKa: 9.08019
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0476286
• LogD (pH = 7.4): 2.0398853
• Log P: 2.0488439
• Molar Refractivity: 42.3489 cm^3
• Polarizability: 15.920148 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170-175°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon

Product Information

• Purity: 95+%