2-bromo-4-formyl-6-methoxyphenyl acetate

• ChemBase ID: 26106
• Molecular Formular: C10H9BrO4
• Molecular Mass: 273.08006
• Monoisotopic Mass: 271.96842077
• SMILES: c1(c(cc(cc1OC)C=O)Br)OC(=O)C
• Canonical SMILES: O=Cc1cc(Br)c(c(c1)OC)OC(=O)C
• InChI: InChI=1S/C10H9BrO4/c1-6(13)15-10-8(11)3-7(5-12)4-9(10)14-2/h3-5H,1-2H3
• InChIKey: SXSITNPVULYEFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-formyl-6-methoxyphenyl acetate
• IUPAC Traditional name: 2-bromo-4-formyl-6-methoxyphenyl acetate
• Synonyms: 2-Bromo-4-formyl-6-methoxyphenyl acetate

Database IDs

• MDL Number: MFCD02090077
• PubChem SID: 160989413
• PubChem CID: 2063926

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9040905
• LogD (pH = 7.4): 1.9040905
• Log P: 1.9040905
• Molar Refractivity: 57.8604 cm^3
• Polarizability: 22.169659 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.354

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%