2-benzoyl-4-bromo-N-methylaniline

• ChemBase ID: 114677
• Molecular Formular: C14H12BrNO
• Molecular Mass: 290.15518
• Monoisotopic Mass: 289.01022601
• SMILES: c1(C(=O)c2ccccc2)c(ccc(c1)Br)NC
• Canonical SMILES: CNc1ccc(cc1C(=O)c1ccccc1)Br
• InChI: InChI=1S/C14H12BrNO/c1-16-13-8-7-11(15)9-12(13)14(17)10-5-3-2-4-6-10/h2-9,16H,1H3
• InChIKey: DZFVLVSXNCYTGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzoyl-4-bromo-N-methylaniline
• IUPAC Traditional name: 2-benzoyl-4-bromo-N-methylaniline
• Synonyms: (5-Bromo-2-methylamino-phenyl)-phenyl-methanone

Database IDs

• CAS Number: 39573-20-1
• MDL Number: MFCD06326206
• PubChem SID: 162099501
• PubChem CID: 625808

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3235464
• LogD (pH = 7.4): 4.3241224
• Log P: 4.3241296
• Molar Refractivity: 74.4501 cm^3
• Polarizability: 27.656235 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 5.045

Product Information

• Purity: 95+%