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

• ChemBase ID: 266326
• Molecular Formular: C7H5BrClNO2
• Molecular Mass: 250.4771
• Monoisotopic Mass: 248.91921809
• SMILES: [N+](=O)(c1c(ccc(c1)Cl)CBr)[O-]
• Canonical SMILES: BrCc1ccc(cc1[N+](=O)[O-])Cl
• InChI: InChI=1S/C7H5BrClNO2/c8-4-5-1-2-6(9)3-7(5)10(11)12/h1-3H,4H2
• InChIKey: DJYOHIQKJHEBBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 52311-59-8
• MDL Number: MFCD09745269
• PubChem SID: 164322236
• PubChem CID: 10586816

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: 50.0337 cm^3
• Polarizability: 18.889408 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.3

Product Information

• Purity: 95%; 97%