1,2-dichloro-4-methyl-5-nitrobenzene

• ChemBase ID: 180053
• Molecular Formular: C7H5Cl2NO2
• Molecular Mass: 206.0261
• Monoisotopic Mass: 204.96973377
• SMILES: c1(c(cc(c(c1)Cl)Cl)C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(Cl)c(cc1C)Cl
• InChI: InChI=1S/C7H5Cl2NO2/c1-4-2-5(8)6(9)3-7(4)10(11)12/h2-3H,1H3
• InChIKey: AOTWCYSQDSKAQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dichloro-4-methyl-5-nitrobenzene
• IUPAC Traditional name: 1,2-dichloro-4-methyl-5-nitrobenzene
• Synonyms: 4,5-Dichloro-2-Methylnitrobenzene; 1,2-dichloro-4-methyl-5-nitrobenzene

Database IDs

• CAS Number: 7494-45-3
• MDL Number: MFCD01109847
• PubChem SID: 164235963
• PubChem CID: 343795

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6347408
• LogD (pH = 7.4): 3.6347408
• Log P: 3.6347408
• Molar Refractivity: 47.0293 cm^3
• Polarizability: 17.878214 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57 - 59°C
• Hydrophobicity(logP): 3.61

Product Information

• Purity: 95%; 95+%