N-(3-bromophenyl)-2-chloropropanamide

• ChemBase ID: 251706
• Molecular Formular: C9H9BrClNO
• Molecular Mass: 262.53086
• Monoisotopic Mass: 260.95560359
• SMILES: C(=O)(Nc1cc(Br)ccc1)C(Cl)C
• Canonical SMILES: O=C(C(Cl)C)Nc1cccc(c1)Br
• InChI: InChI=1S/C9H9BrClNO/c1-6(11)9(13)12-8-4-2-3-7(10)5-8/h2-6H,1H3,(H,12,13)
• InChIKey: TVSIMKBSWDSNNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07535088
• PubChem SID: 164307616
• PubChem CID: 18877652

CALCULATED PROPERTIES

• Acid pKa: 13.12853
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0858169
• LogD (pH = 7.4): 3.0858161
• Log P: 3.0858169
• Molar Refractivity: 57.7909 cm^3
• Polarizability: 21.777523 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.424

Product Information

• Purity: 95%