4-bromo-N-methoxy-N-methylbenzamide

• ChemBase ID: 90810
• Molecular Formular: C9H10BrNO2
• Molecular Mass: 244.0852
• Monoisotopic Mass: 242.98949057
• SMILES: N(C(=O)c1ccc(cc1)Br)(C)OC
• Canonical SMILES: CON(C(=O)c1ccc(cc1)Br)C
• InChI: InChI=1S/C9H10BrNO2/c1-11(13-2)9(12)7-3-5-8(10)6-4-7/h3-6H,1-2H3
• InChIKey: YEHZWOBPONLEEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-methoxy-N-methylbenzamide
• IUPAC Traditional name: 4-bromo-N-methoxy-N-methylbenzamide
• Synonyms: 4-[Methoxy(methyl)carbamoyl]bromobenzene; 4-Bromo-N-methoxy-N-methylbenzamide

Database IDs

• CAS Number: 192436-83-2
• PubChem SID: 162077540
• PubChem CID: 10999252

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1910937
• LogD (pH = 7.4): 2.1910937
• Log P: 2.1910937
• Molar Refractivity: 53.9028 cm^3
• Polarizability: 20.426498 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant