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

• ChemBase ID: 257599
• Molecular Formular: C7H5BrClNO2
• Molecular Mass: 250.4771
• Monoisotopic Mass: 248.91921809
• SMILES: [N+](=O)(c1c(ccc(c1)CBr)Cl)[O-]
• Canonical SMILES: BrCc1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C7H5BrClNO2/c8-4-5-1-2-6(9)7(3-5)10(11)12/h1-3H,4H2
• InChIKey: WGDMVIZMGANIGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12025138
• PubChem SID: 164313509
• PubChem CID: 12623774

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2900121
• LogD (pH = 7.4): 3.2900121
• Log P: 3.2900121
• Molar Refractivity: 51.0379 cm^3
• Polarizability: 18.915918 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.18

Product Information

• Purity: 95%