5-bromo-4-cyano-2-methoxyphenyl acetate

• ChemBase ID: 37183
• Molecular Formular: C10H8BrNO3
• Molecular Mass: 270.07942
• Monoisotopic Mass: 268.96875512
• SMILES: c1(c(cc(c(c1)Br)C#N)OC)OC(=O)C
• Canonical SMILES: COc1cc(C#N)c(cc1OC(=O)C)Br
• InChI: InChI=1S/C10H8BrNO3/c1-6(13)15-10-4-8(11)7(5-12)3-9(10)14-2/h3-4H,1-2H3
• InChIKey: ASXPDEWOKWKDBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-cyano-2-methoxyphenyl acetate
• IUPAC Traditional name: 5-bromo-4-cyano-2-methoxyphenyl acetate
• Synonyms: 5-Bromo-4-cyano-2-methoxyphenyl acetate

Database IDs

• MDL Number: MFCD02256803
• PubChem SID: 161000490
• PubChem CID: 4173681

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0476844
• LogD (pH = 7.4): 2.0476844
• Log P: 2.0476844
• Molar Refractivity: 56.998 cm^3
• Polarizability: 22.069687 Å^3
• Polar Surface Area: 59.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false