2,4-dichloro-3-nitrophenol

• ChemBase ID: 89879
• Molecular Formular: C6H3Cl2NO3
• Molecular Mass: 207.99892
• Monoisotopic Mass: 206.94899832
• SMILES: Oc1c(c(c(cc1)Cl)[N+](=O)[O-])Cl
• Canonical SMILES: [O-][N+](=O)c1c(Cl)ccc(c1Cl)O
• InChI: InChI=1S/C6H3Cl2NO3/c7-3-1-2-4(10)5(8)6(3)9(11)12/h1-2,10H
• InChIKey: GLNRZGZHZYONRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-3-nitrophenol
• IUPAC Traditional name: 2,4-dichloro-3-nitrophenol
• Synonyms: 2,4-Dichloro-3-nitrophenol; 2,6-Dichloro-3-hydroxynitrobenzene; 2,4-Dichloro-3-nitrophenol; 2,4-二氯-3-硝基苯酚

Database IDs

• CAS Number: 38902-87-3
• MDL Number: MFCD08059572
• PubChem SID: 162076734
• PubChem CID: 20513932

CALCULATED PROPERTIES

• Acid pKa: 6.380298
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7644913
• LogD (pH = 7.4): 1.7951298
• Log P: 2.817754
• Molar Refractivity: 43.969 cm^3
• Polarizability: 16.879366 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85-89°C; 85-89°C

Safety Information

• Storage Warning: Toxic/Harmful/Irritant/Keep Cold
• 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: 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%