4-amino-2,3-dichlorophenol

• ChemBase ID: 289532
• Molecular Formular: C6H5Cl2NO
• Molecular Mass: 178.016
• Monoisotopic Mass: 176.97481915
• SMILES: Oc1ccc(N)c(Cl)c1Cl
• Canonical SMILES: Nc1ccc(c(c1Cl)Cl)O
• InChI: InChI=1S/C6H5Cl2NO/c7-5-3(9)1-2-4(10)6(5)8/h1-2,10H,9H2
• InChIKey: OQHWFUQNSLMSBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2,3-dichlorophenol
• IUPAC Traditional name: 4-amino-2,3-dichlorophenol
• Synonyms: 4-Amino-2,3-dichlorophenol

Database IDs

• CAS Number: 39183-17-0
• PubChem SID: 180675063
• PubChem CID: 9877529

CALCULATED PROPERTIES

• Acid pKa: 8.275793
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0455718
• LogD (pH = 7.4): 1.9947797
• Log P: 2.0488439
• Molar Refractivity: 42.3489 cm^3
• Polarizability: 15.955275 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%