N-(2-bromo-4-methylphenyl)-2-chloropropanamide

• ChemBase ID: 251735
• Molecular Formular: C10H11BrClNO
• Molecular Mass: 276.55744
• Monoisotopic Mass: 274.97125366
• SMILES: C(=O)(Nc1c(cc(cc1)C)Br)C(Cl)C
• Canonical SMILES: O=C(C(Cl)C)Nc1ccc(cc1Br)C
• InChI: InChI=1S/C10H11BrClNO/c1-6-3-4-9(8(11)5-6)13-10(14)7(2)12/h3-5,7H,1-2H3,(H,13,14)
• InChIKey: HCJFYXYWZOBDMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-bromo-4-methylphenyl)-2-chloropropanamide
• IUPAC Traditional name: N-(2-bromo-4-methylphenyl)-2-chloropropanamide
• Synonyms: N-(2-bromo-4-methylphenyl)-2-chloropropanamide

Database IDs

• MDL Number: MFCD07535099
• PubChem SID: 164307645
• PubChem CID: 18877665

CALCULATED PROPERTIES

• Acid pKa: 12.500546
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5992382
• LogD (pH = 7.4): 3.599235
• Log P: 3.5992382
• Molar Refractivity: 62.8321 cm^3
• Polarizability: 23.520302 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.043

Product Information

• Purity: 95%