4-(4-bromophenoxymethyl)aniline

• ChemBase ID: 250667
• Molecular Formular: C13H12BrNO
• Molecular Mass: 278.14448
• Monoisotopic Mass: 277.01022601
• SMILES: O(c1ccc(Br)cc1)Cc1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)COc1ccc(cc1)Br
• InChI: InChI=1S/C13H12BrNO/c14-11-3-7-13(8-4-11)16-9-10-1-5-12(15)6-2-10/h1-8H,9,15H2
• InChIKey: NFOYHNFVIWDOSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromophenoxymethyl)aniline
• IUPAC Traditional name: 4-(4-bromophenoxymethyl)aniline
• Synonyms: 4-[(4-bromophenoxy)methyl]aniline

Database IDs

• MDL Number: MFCD08271771
• PubChem SID: 164306577
• PubChem CID: 7064062

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4594302
• LogD (pH = 7.4): 3.479611
• Log P: 3.4798744
• Molar Refractivity: 69.457 cm^3
• Polarizability: 26.282806 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.605

Product Information

• Purity: 95%