2-(2-bromo-4-formyl-6-methoxyphenoxy)-N,N-dimethylacetamide

• ChemBase ID: 233074
• Molecular Formular: C12H14BrNO4
• Molecular Mass: 316.14786
• Monoisotopic Mass: 315.01061993
• SMILES: c1(c(cc(cc1OC)C=O)Br)OCC(=O)N(C)C
• Canonical SMILES: O=Cc1cc(Br)c(c(c1)OC)OCC(=O)N(C)C
• InChI: InChI=1S/C12H14BrNO4/c1-14(2)11(16)7-18-12-9(13)4-8(6-15)5-10(12)17-3/h4-6H,7H2,1-3H3
• InChIKey: KCSLLSVWDHNHGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromo-4-formyl-6-methoxyphenoxy)-N,N-dimethylacetamide
• IUPAC Traditional name: 2-(2-bromo-4-formyl-6-methoxyphenoxy)-N,N-dimethylacetamide
• Synonyms: 2-(2-bromo-4-formyl-6-methoxyphenoxy)-N,N-dimethylacetamide

Database IDs

• MDL Number: MFCD04633430
• PubChem SID: 164288984
• PubChem CID: 2416542

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.2575511
• LogD (pH = 7.4): 1.2575511
• Log P: 1.2575511
• Molar Refractivity: 70.8914 cm^3
• Polarizability: 26.954504 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 16.642693
• H Acceptors: 4
• H Donor: 0

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): 1.29

Product Information

• Purity: 95%