1-chloro-3-methyl-2-nitrobenzene

• ChemBase ID: 67460
• Molecular Formular: C7H6ClNO2
• Molecular Mass: 171.58104
• Monoisotopic Mass: 171.00870612
• SMILES: c1(c(c(ccc1)Cl)[N+](=O)[O-])C
• Canonical SMILES: [O-][N+](=O)c1c(C)cccc1Cl
• InChI: InChI=1S/C7H6ClNO2/c1-5-3-2-4-6(8)7(5)9(10)11/h2-4H,1H3
• InChIKey: JLDKNVUJLUGIBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-methyl-2-nitrobenzene
• IUPAC Traditional name: 1-chloro-3-methyl-2-nitrobenzene
• Synonyms: 3-Chloro-2-nitrotoluene

Database IDs

• CAS Number: 5367-26-0
• MDL Number: MFCD04117977
• PubChem SID: 162033195
• PubChem CID: 79328

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0306962
• LogD (pH = 7.4): 3.0306962
• Log P: 3.0306962
• Molar Refractivity: 42.2245 cm^3
• Polarizability: 15.920358 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%