1-(1-bromoethyl)-4-nitrobenzene

• ChemBase ID: 235061
• Molecular Formular: C8H8BrNO2
• Molecular Mass: 230.05862
• Monoisotopic Mass: 228.9738405
• SMILES: [N+](=O)(c1ccc(cc1)C(Br)C)[O-]
• Canonical SMILES: CC(c1ccc(cc1)[N+](=O)[O-])Br
• InChI: InChI=1S/C8H8BrNO2/c1-6(9)7-2-4-8(5-3-7)10(11)12/h2-6H,1H3
• InChIKey: LLTKPPRBFXTUKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-bromoethyl)-4-nitrobenzene
• IUPAC Traditional name: 1-(1-bromoethyl)-4-nitrobenzene
• Synonyms: 1-(1-bromoethyl)-4-nitrobenzene

Database IDs

• MDL Number: MFCD11634400
• PubChem SID: 164290971
• PubChem CID: 11020679

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1025424
• LogD (pH = 7.4): 3.1025424
• Log P: 3.1025424
• Molar Refractivity: 50.6519 cm^3
• Polarizability: 18.69063 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33 - 35°C
• Hydrophobicity(logP): 3.196

Product Information

• Purity: 95%