4,5-dichloro-2-nitrophenol

• ChemBase ID: 73854
• Molecular Formular: C6H3Cl2NO3
• Molecular Mass: 207.99892
• Monoisotopic Mass: 206.94899832
• SMILES: [N+](=O)(c1cc(c(cc1O)Cl)Cl)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(Cl)c(cc1O)Cl
• InChI: InChI=1S/C6H3Cl2NO3/c7-3-1-5(9(11)12)6(10)2-4(3)8/h1-2,10H
• InChIKey: CEFFUJIHZMPDID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloro-2-nitrophenol
• IUPAC Traditional name: 4,5-dichloro-2-nitrophenol
• Synonyms: 4,5-dichloro-2-nitrophenol; 4,5-Dichloro-2-hydroxynitrobenzene; 4,5-Dichloro-2-nitrophenol 98%

Database IDs

• CAS Number: 39224-65-2
• MDL Number: MFCD09836170
• PubChem SID: 162038773
• PubChem CID: 38248

CALCULATED PROPERTIES

• Acid pKa: 5.2779365
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.398941
• LogD (pH = 7.4): 1.0624865
• Log P: 2.817754
• Molar Refractivity: 44.9732 cm^3
• Polarizability: 16.83787 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69-70°C

Safety Information

• Storage Warning: Toxic/Harmful/Irritant/Store under Argon

Product Information

• Purity: 97%