2,6-dimethyl-4-nitrophenol

• ChemBase ID: 76436
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: Oc1c(cc(cc1C)[N+](=O)[O-])C
• Canonical SMILES: [O-][N+](=O)c1cc(C)c(c(c1)C)O
• InChI: InChI=1S/C8H9NO3/c1-5-3-7(9(11)12)4-6(2)8(5)10/h3-4,10H,1-2H3
• InChIKey: FNORUNUDZNWQFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 2423-71-4
• EC Number: 219-353-9
• MDL Number: MFCD00007339
• Beilstein Number: 1873275
• PubChem SID: 24848069; 162041340
• PubChem CID: 17030

CALCULATED PROPERTIES

• Acid pKa: 7.8521285
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6345937
• LogD (pH = 7.4): 2.5061707
• Log P: 2.6365075
• Molar Refractivity: 44.4418 cm^3
• Polarizability: 16.363523 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 °C (dec.)(lit.); 168(dec.)°C; ca 168°C dec.

Safety Information

• Storage Warning: Irritant/Store under Argon
• RTECS: ZE8225000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.5% (GC); 98%
• Grade: purum
• Linear Formula: O2NC6H2(CH3)2OH

DETAILS

Sigma Aldrich - 132713

Packaging
1, 10 g in glass bottle