4-(chloromethyl)-2-methyl-1-nitrobenzene

• ChemBase ID: 87221
• Molecular Formular: C8H8ClNO2
• Molecular Mass: 185.60762
• Monoisotopic Mass: 185.02435618
• SMILES: [N+](=O)(c1ccc(cc1C)CCl)[O-]
• Canonical SMILES: ClCc1ccc(c(c1)C)[N+](=O)[O-]
• InChI: InChI=1S/C8H8ClNO2/c1-6-4-7(5-9)2-3-8(6)10(11)12/h2-4H,5H2,1H3
• InChIKey: DLYHOEXVOPOBAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-2-methyl-1-nitrobenzene
• IUPAC Traditional name: 4-(chloromethyl)-2-methyl-1-nitrobenzene
• Synonyms: 3-Methyl-4-nitrobenzyl chloride 98%

Database IDs

• CAS Number: 185151-14-5
• MDL Number: MFCD00066936
• PubChem SID: 162074337
• PubChem CID: 87687

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0138934
• LogD (pH = 7.4): 3.0138934
• Log P: 3.0138934
• Molar Refractivity: 48.2908 cm^3
• Polarizability: 17.663422 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true