1-(bromomethyl)-3-chloro-5-nitrobenzene

• ChemBase ID: 289741
• Molecular Formular: C7H5BrClNO2
• Molecular Mass: 250.4771
• Monoisotopic Mass: 248.91921809
• SMILES: [O-][N+](=O)c1cc(CBr)cc(Cl)c1
• Canonical SMILES: BrCc1cc(Cl)cc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C7H5BrClNO2/c8-4-5-1-6(9)3-7(2-5)10(11)12/h1-3H,4H2
• InChIKey: WVOZXINFVGMMDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-3-chloro-5-nitrobenzene
• IUPAC Traditional name: 1-(bromomethyl)-3-chloro-5-nitrobenzene
• Synonyms: 1-(Bromomethyl)-3-chloro-5-nitrobenzene

Database IDs

• CAS Number: 865624-17-5
• MDL Number: MFCD11505896
• PubChem SID: 180675272
• PubChem CID: 46737706

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: 18.889591 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%