5-bromo-4-formyl-2-methoxyphenyl acetate

• ChemBase ID: 87674
• Molecular Formular: C10H9BrO4
• Molecular Mass: 273.08006
• Monoisotopic Mass: 271.96842077
• SMILES: C(=O)c1c(cc(c(c1)OC)OC(=O)C)Br
• Canonical SMILES: COc1cc(C=O)c(cc1OC(=O)C)Br
• InChI: InChI=1S/C10H9BrO4/c1-6(13)15-10-4-8(11)7(5-12)3-9(10)14-2/h3-5H,1-2H3
• InChIKey: XDMGEKUQVOHMGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-formyl-2-methoxyphenyl acetate
• IUPAC Traditional name: 5-bromo-4-formyl-2-methoxyphenyl acetate
• Synonyms: 5-bromo-4-formyl-2-methoxyphenyl acetate; 4-Acetoxy-2-bromo-5-methoxybenzaldehyde 98%

Database IDs

• CAS Number: 52783-83-2
• MDL Number: MFCD00452230
• PubChem SID: 162074714
• PubChem CID: 262348

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: 22.1651 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-113°C

Safety Information

• Storage Warning: Irritant/Keep Cold