2,4-dichloro-5-nitrophenol

• ChemBase ID: 41372
• Molecular Formular: C6H3Cl2NO3
• Molecular Mass: 207.99892
• Monoisotopic Mass: 206.94899832
• SMILES: c1c(c(cc(c1O)Cl)Cl)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(O)c(cc1Cl)Cl
• InChI: InChI=1S/C6H3Cl2NO3/c7-3-1-4(8)6(10)2-5(3)9(11)12/h1-2,10H
• InChIKey: OFAPWTOOMSVMIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-5-nitrophenol
• IUPAC Traditional name: 2,4-dichloro-5-nitrophenol
• Synonyms: 2,4-Dichloro-5-nitrophenol; 2,4-Dichloro-5-nitrophenol; 2,4-Dichloro-5-nitrobenzenol; 2,4-二氯-5-硝基苯酚

Database IDs

• CAS Number: 39489-77-5
• EC Number: 000-000-0
• MDL Number: MFCD03093072
• Beilstein Number: 1733418
• PubChem SID: 162046135
• PubChem CID: 181635

CALCULATED PROPERTIES

• Acid pKa: 6.185284
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7370408
• LogD (pH = 7.4): 1.6352321
• Log P: 2.817754
• Molar Refractivity: 43.969 cm^3
• Polarizability: 16.853712 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 106 °C; 105-106°C; 81-82°C; 97-102°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >95%; 98%