2-amino-4-bromo-6-chlorophenol

• ChemBase ID: 244387
• Molecular Formular: C6H5BrClNO
• Molecular Mass: 222.467
• Monoisotopic Mass: 220.92430347
• SMILES: c1(c(cc(cc1Cl)Br)N)O
• Canonical SMILES: Brc1cc(N)c(c(c1)Cl)O
• InChI: InChI=1S/C6H5BrClNO/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H,9H2
• InChIKey: HYCUENMUMRTVQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-bromo-6-chlorophenol
• IUPAC Traditional name: 2-amino-4-bromo-6-chlorophenol
• Synonyms: 2-amino-4-bromo-6-chlorophenol

Database IDs

• MDL Number: MFCD16742724
• PubChem SID: 164300297
• PubChem CID: 57905988

CALCULATED PROPERTIES

• Acid pKa: 8.380447
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2116475
• LogD (pH = 7.4): 2.1705017
• Log P: 2.2135518
• Molar Refractivity: 45.1669 cm^3
• Polarizability: 16.96825 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 2.378

Product Information

• Purity: 95%