4-bromo-N-ethylaniline

• ChemBase ID: 255581
• Molecular Formular: C8H10BrN
• Molecular Mass: 200.0757
• Monoisotopic Mass: 198.99966133
• SMILES: c1(NCC)ccc(Br)cc1
• Canonical SMILES: CCNc1ccc(cc1)Br
• InChI: InChI=1S/C8H10BrN/c1-2-10-8-5-3-7(9)4-6-8/h3-6,10H,2H2,1H3
• InChIKey: VYSQUDVPQJEULO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-ethylaniline
• IUPAC Traditional name: 4-bromo-N-ethylaniline
• Synonyms: 4-bromo-N-ethylaniline

Database IDs

• MDL Number: MFCD03210681
• PubChem SID: 164311491
• PubChem CID: 11745656

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.500956
• LogD (pH = 7.4): 2.5706196
• Log P: 2.5715845
• Molar Refractivity: 48.6232 cm^3
• Polarizability: 17.89403 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.335

Product Information

• Purity: 95%