5-bromo-2-chloro-N,N-dimethylbenzamide

• ChemBase ID: 795767
• Molecular Formular: C9H9BrClNO
• Molecular Mass: 262.53086
• Monoisotopic Mass: 260.95560359
• SMILES: c1(c(ccc(c1)Br)Cl)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1cc(Br)ccc1Cl)C
• InChI: InChI=1S/C9H9BrClNO/c1-12(2)9(13)7-5-6(10)3-4-8(7)11/h3-5H,1-2H3
• InChIKey: NUCDBHWIROOWTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-chloro-N,N-dimethylbenzamide
• IUPAC Traditional name: 5-bromo-2-chloro-N,N-dimethylbenzamide
• Synonyms: 5-BroMo-2-chloro-N,N-diMethylbenzaMide

Database IDs

• CAS Number: 701258-20-0

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6440356
• LogD (pH = 7.4): 2.6440356
• Log P: 2.6440356
• Molar Refractivity: 57.3574 cm^3
• Polarizability: 21.64721 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%