N-[4-(4-bromophenoxy)phenyl]-2-chloroacetamide

• ChemBase ID: 251417
• Molecular Formular: C14H11BrClNO2
• Molecular Mass: 340.59964
• Monoisotopic Mass: 338.96616828
• SMILES: C(=O)(Nc1ccc(Oc2ccc(Br)cc2)cc1)CCl
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1)Oc1ccc(cc1)Br
• InChI: InChI=1S/C14H11BrClNO2/c15-10-1-5-12(6-2-10)19-13-7-3-11(4-8-13)17-14(18)9-16/h1-8H,9H2,(H,17,18)
• InChIKey: MPWWBEFBRKTSIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(4-bromophenoxy)phenyl]-2-chloroacetamide
• IUPAC Traditional name: N-[4-(4-bromophenoxy)phenyl]-2-chloroacetamide
• Synonyms: N-[4-(4-bromophenoxy)phenyl]-2-chloroacetamide

Database IDs

• CAS Number: 36160-96-0
• MDL Number: MFCD00437790
• PubChem SID: 164307327
• PubChem CID: 16226859

CALCULATED PROPERTIES

• Acid pKa: 13.833475
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.0173397
• LogD (pH = 7.4): 4.0173397
• Log P: 4.0173397
• Molar Refractivity: 79.5378 cm^3
• Polarizability: 30.182228 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.735

Product Information

• Purity: 95%