1-chloro-2,4-dimethyl-5-nitrobenzene

• ChemBase ID: 91316
• Molecular Formular: C8H8ClNO2
• Molecular Mass: 185.60762
• Monoisotopic Mass: 185.02435618
• SMILES: Clc1c(cc(c(c1)[N+](=O)[O-])C)C
• Canonical SMILES: [O-][N+](=O)c1cc(Cl)c(cc1C)C
• InChI: InChI=1S/C8H8ClNO2/c1-5-3-6(2)8(10(11)12)4-7(5)9/h3-4H,1-2H3
• InChIKey: IDWXDUNLFIGCAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2,4-dimethyl-5-nitrobenzene
• IUPAC Traditional name: 1-chloro-2,4-dimethyl-5-nitrobenzene
• Synonyms: 1-Chloro-2,4-dimethyl-5-nitrobenzene

Database IDs

• CAS Number: 69383-68-2
• MDL Number: MFCD00547853
• PubChem SID: 162078020
• PubChem CID: 3456522

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5441175
• LogD (pH = 7.4): 3.5441175
• Log P: 3.5441175
• Molar Refractivity: 47.2657 cm^3
• Polarizability: 17.639109 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%