N-(3-bromophenyl)-3-chloro-2,2-dimethylpropanamide

• ChemBase ID: 40484
• Molecular Formular: C11H13BrClNO
• Molecular Mass: 290.58402
• Monoisotopic Mass: 288.98690372
• SMILES: C(=O)(C(CCl)(C)C)Nc1cc(Br)ccc1
• Canonical SMILES: ClCC(C(=O)Nc1cccc(c1)Br)(C)C
• InChI: InChI=1S/C11H13BrClNO/c1-11(2,7-13)10(15)14-9-5-3-4-8(12)6-9/h3-6H,7H2,1-2H3,(H,14,15)
• InChIKey: XZXWKWMZGAXZAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-bromophenyl)-3-chloro-2,2-dimethylpropanamide
• IUPAC Traditional name: N-(3-bromophenyl)-3-chloro-2,2-dimethylpropanamide
• Synonyms: N-(3-Bromophenyl)-3-chloro-2,2-dimethylpropanamide

Database IDs

• MDL Number: MFCD00793407
• PubChem SID: 162045247
• PubChem CID: 2763520

CALCULATED PROPERTIES

• Acid pKa: 13.59691
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.853066
• LogD (pH = 7.4): 3.8530657
• Log P: 3.853066
• Molar Refractivity: 67.0719 cm^3
• Polarizability: 25.396254 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110 °C; 108-110°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%