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

• ChemBase ID: 274713
• Molecular Formular: C7H5Cl2NO2
• Molecular Mass: 206.0261
• Monoisotopic Mass: 204.96973377
• SMILES: [N+](=O)(c1cc(c(cc1)Cl)CCl)[O-]
• Canonical SMILES: ClCc1cc(ccc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C7H5Cl2NO2/c8-4-5-3-6(10(11)12)1-2-7(5)9/h1-3H,4H2
• InChIKey: HORIWLYGDAZMKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-(chloromethyl)-4-nitrobenzene
• IUPAC Traditional name: 1-chloro-2-(chloromethyl)-4-nitrobenzene
• Synonyms: 1-chloro-2-(chloromethyl)-4-nitrobenzene

Database IDs

• MDL Number: MFCD12025223
• PubChem SID: 164330623
• PubChem CID: 286563

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1045167
• LogD (pH = 7.4): 3.1045167
• Log P: 3.1045167
• Molar Refractivity: 48.0544 cm^3
• Polarizability: 17.873556 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): 3.16

Product Information

• Purity: 95%