1,3-dichloro-2-methyl-5-nitrobenzene

• ChemBase ID: 82858
• Molecular Formular: C7H5Cl2NO2
• Molecular Mass: 206.0261
• Monoisotopic Mass: 204.96973377
• SMILES: [N+](=O)(c1cc(c(c(c1)Cl)C)Cl)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(Cl)c(c(c1)Cl)C
• InChI: InChI=1S/C7H5Cl2NO2/c1-4-6(8)2-5(10(11)12)3-7(4)9/h2-3H,1H3
• InChIKey: RUVCGWLHTVGNGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dichloro-2-methyl-5-nitrobenzene
• IUPAC Traditional name: 1,3-dichloro-2-methyl-5-nitrobenzene
• Synonyms: 2,6-Dichloro-4-nitrotoluene; 1,3-Dichloro-2-methyl-5-nitrobenzene

Database IDs

• CAS Number: 7149-69-1
• MDL Number: MFCD00174267
• PubChem SID: 162069977
• PubChem CID: 251670

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: 17.852947 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62-65°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 98%