N-(2-bromophenyl)-3-chloropropanamide

• ChemBase ID: 258199
• Molecular Formular: C9H9BrClNO
• Molecular Mass: 262.53086
• Monoisotopic Mass: 260.95560359
• SMILES: N(C(=O)CCCl)c1c(Br)cccc1
• Canonical SMILES: ClCCC(=O)Nc1ccccc1Br
• InChI: InChI=1S/C9H9BrClNO/c10-7-3-1-2-4-8(7)12-9(13)5-6-11/h1-4H,5-6H2,(H,12,13)
• InChIKey: SKKXXDVNNYBJLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-bromophenyl)-3-chloropropanamide
• IUPAC Traditional name: N-(2-bromophenyl)-3-chloropropanamide
• Synonyms: N-(2-bromophenyl)-3-chloropropanamide

Database IDs

• MDL Number: MFCD03386570
• PubChem SID: 164314109
• PubChem CID: 5095929

CALCULATED PROPERTIES

• Acid pKa: 12.919774
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7540653
• LogD (pH = 7.4): 2.754064
• Log P: 2.7540653
• Molar Refractivity: 57.9964 cm^3
• Polarizability: 21.778711 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 1.994

Product Information

• Purity: 95%