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

• ChemBase ID: 246142
• Molecular Formular: C9H10ClNO2
• Molecular Mass: 199.6342
• Monoisotopic Mass: 199.04000625
• SMILES: [N+](=O)(c1cc(c(cc1)C)C(Cl)C)[O-]
• Canonical SMILES: CC(c1cc(ccc1C)[N+](=O)[O-])Cl
• InChI: InChI=1S/C9H10ClNO2/c1-6-3-4-8(11(12)13)5-9(6)7(2)10/h3-5,7H,1-2H3
• InChIKey: RHKQORBRZHAWMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-chloroethyl)-1-methyl-4-nitrobenzene
• IUPAC Traditional name: 2-(1-chloroethyl)-1-methyl-4-nitrobenzene
• Synonyms: 2-(1-chloroethyl)-1-methyl-4-nitrobenzene

Database IDs

• PubChem SID: 164302052
• PubChem CID: 71757893

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4304686
• LogD (pH = 7.4): 3.4304686
• Log P: 3.4304686
• Molar Refractivity: 52.7096 cm^3
• Polarizability: 19.489838 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44 - 46°C
• Hydrophobicity(logP): 3.425

Product Information

• Purity: 95%