2,4-dichloro-3-ethyl-6-nitrophenol

• ChemBase ID: 295802
• Molecular Formular: C8H7Cl2NO3
• Molecular Mass: 236.05208
• Monoisotopic Mass: 234.98029845
• SMILES: CCc1c(cc(c(c1Cl)O)[N+](=O)[O-])Cl
• Canonical SMILES: CCc1c(Cl)cc(c(c1Cl)O)[N+](=O)[O-]
• InChI: InChI=1S/C8H7Cl2NO3/c1-2-4-5(9)3-6(11(13)14)8(12)7(4)10/h3,12H,2H2,1H3
• InChIKey: YTVCECQSAPGJBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 99817-36-4
• EC Number: 420-740-1
• MDL Number: MFCD00270764
• PubChem SID: 180681333
• PubChem CID: 7020339

CALCULATED PROPERTIES

• Acid pKa: 4.9248204
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.11481
• LogD (pH = 7.4): 1.9126945
• Log P: 3.7757442
• Molar Refractivity: 53.6112 cm^3
• Polarizability: 20.36637 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49-51°C

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 25-41-43-50/53
• Safety Statements: 26-36/37/39-45-60-61
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS09
• GHS Hazard statements: H301-H317-H318-H400-H410
• GHS Precautionary statements: P280-P273-P305+P351+P338-P309-P310-P501A

Product Information

• Purity: 98%