1,2,3-trimethyl-5-nitrobenzene

• ChemBase ID: 292853
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: Cc1cc(cc(C)c1C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(C)c(c(c1)C)C
• InChI: InChI=1S/C9H11NO2/c1-6-4-9(10(11)12)5-7(2)8(6)3/h4-5H,1-3H3
• InChIKey: BEAGEKZOSQKTBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3-trimethyl-5-nitrobenzene
• IUPAC Traditional name: 1,2,3-trimethyl-5-nitrobenzene
• Synonyms: 1,2,3-Trimethyl-5-nitrobenzene

Database IDs

• CAS Number: 52414-95-6
• PubChem SID: 180678384
• PubChem CID: 308738

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.453494
• LogD (pH = 7.4): 3.453494
• Log P: 3.453494
• Molar Refractivity: 47.5021 cm^3
• Polarizability: 17.48109 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%