2,4-dimethyl-6-nitrophenol

• ChemBase ID: 248578
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: c1([N+](=O)[O-])c(c(cc(c1)C)C)O
• Canonical SMILES: Cc1cc(C)c(c(c1)[N+](=O)[O-])O
• InChI: InChI=1S/C8H9NO3/c1-5-3-6(2)8(10)7(4-5)9(11)12/h3-4,10H,1-2H3
• InChIKey: KJRCHILWKQLEBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl-6-nitrophenol
• IUPAC Traditional name: 2,4-dimethyl-6-nitrophenol
• Synonyms: 2,4-dimethyl-6-nitrophenol; 6-Nitro-2,4-xylenol; 2,4-Dimethyl-6-nitrophenol; 2,4-二甲基-6-硝基苯酚

Database IDs

• CAS Number: 14452-34-7
• EC Number: 238-436-0
• MDL Number: MFCD00191633
• PubChem SID: 164304488
• PubChem CID: 84450

CALCULATED PROPERTIES

• Acid pKa: 7.438279
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6315694
• LogD (pH = 7.4): 2.3573232
• Log P: 2.6365075
• Molar Refractivity: 44.4418 cm^3
• Polarizability: 16.365385 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-71°C
• Hydrophobicity(logP): 2.802

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 98%