2-amino-4,6-dichlorophenol

• ChemBase ID: 68823
• Molecular Formular: C6H5Cl2NO
• Molecular Mass: 178.016
• Monoisotopic Mass: 176.97481915
• SMILES: c1(c(cc(cc1N)Cl)Cl)O
• Canonical SMILES: Clc1cc(N)c(c(c1)Cl)O
• InChI: InChI=1S/C6H5Cl2NO/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H,9H2
• InChIKey: WASQBNCGNUTVNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4,6-dichlorophenol
• IUPAC Traditional name: 2-amino-4,6-dichlorophenol
• Synonyms: 3,5-Dichloro-2-hydroxyaniline; 2-Amino-4,6-dichlorophenol; 2,4-Dichloro-6-aminophenol

Database IDs

• CAS Number: 527-62-8
• MDL Number: MFCD00035766
• PubChem SID: 162034553
• PubChem CID: 10699

CALCULATED PROPERTIES

• Acid pKa: 8.281124
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0471892
• LogD (pH = 7.4): 1.9954613
• Log P: 2.0488439
• Molar Refractivity: 42.3489 cm^3
• Polarizability: 15.92062 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89-94°C; 94 - 96°C
• Hydrophobicity(logP): 2.042

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Irritant/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%