2-(bromomethyl)-1-chloro-3-nitrobenzene

• ChemBase ID: 288490
• Molecular Formular: C7H5BrClNO2
• Molecular Mass: 250.4771
• Monoisotopic Mass: 248.91921809
• SMILES: O=[N+](c1cccc(Cl)c1CBr)[O-]
• Canonical SMILES: BrCc1c(Cl)cccc1[N+](=O)[O-]
• InChI: InChI=1S/C7H5BrClNO2/c8-4-5-6(9)2-1-3-7(5)10(11)12/h1-3H,4H2
• InChIKey: MAIVNONTLACJOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)-1-chloro-3-nitrobenzene
• IUPAC Traditional name: 2-(bromomethyl)-1-chloro-3-nitrobenzene
• Synonyms: 6-Chloro-2-nitrobenzyl bromide

Database IDs

• CAS Number: 56433-01-3
• MDL Number: MFCD00055408
• PubChem SID: 180674021
• PubChem CID: 91858

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: 18.892994 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%