3-(3-bromophenyl)propanamide

• ChemBase ID: 815710
• Molecular Formular: C9H10BrNO
• Molecular Mass: 228.0858
• Monoisotopic Mass: 226.99457595
• SMILES: C(=O)(CCc1cc(ccc1)Br)N
• Canonical SMILES: NC(=O)CCc1cccc(c1)Br
• InChI: InChI=1S/C9H10BrNO/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6H,4-5H2,(H2,11,12)
• InChIKey: HOWHUYSZGQYNGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-bromophenyl)propanamide
• IUPAC Traditional name: 3-(3-bromophenyl)propanamide
• Synonyms: 3-(3-bromophenyl)propanamide

Database IDs

• CAS Number: 615534-55-9

CALCULATED PROPERTIES

• Acid pKa: 15.24887
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0173728
• LogD (pH = 7.4): 2.0173728
• Log P: 2.0173728
• Molar Refractivity: 51.4116 cm^3
• Polarizability: 19.860357 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%