N-(4-bromo-2,6-dimethylphenyl)-4-chlorobutanamide

• ChemBase ID: 248589
• Molecular Formular: C12H15BrClNO
• Molecular Mass: 304.6106
• Monoisotopic Mass: 303.00255379
• SMILES: c1(NC(=O)CCCCl)c(cc(cc1C)Br)C
• Canonical SMILES: ClCCCC(=O)Nc1c(C)cc(cc1C)Br
• InChI: InChI=1S/C12H15BrClNO/c1-8-6-10(13)7-9(2)12(8)15-11(16)4-3-5-14/h6-7H,3-5H2,1-2H3,(H,15,16)
• InChIKey: PXQWBMWLLQMNKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-bromo-2,6-dimethylphenyl)-4-chlorobutanamide
• IUPAC Traditional name: N-(4-bromo-2,6-dimethylphenyl)-4-chlorobutanamide
• Synonyms: N-(4-bromo-2,6-dimethylphenyl)-4-chlorobutanamide

Database IDs

• MDL Number: MFCD13810323
• PubChem SID: 164304499
• PubChem CID: 28561337

CALCULATED PROPERTIES

• Acid pKa: 14.459114
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.069569
• LogD (pH = 7.4): 4.069569
• Log P: 4.069569
• Molar Refractivity: 72.8338 cm^3
• Polarizability: 27.070858 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 2.901

Product Information

• Purity: 95%