4-formyl-2-methoxyphenyl 4-bromobenzoate

• ChemBase ID: 28428
• Molecular Formular: C15H11BrO4
• Molecular Mass: 335.14944
• Monoisotopic Mass: 333.98407083
• SMILES: C(=O)(Oc1c(cc(C=O)cc1)OC)c1ccc(cc1)Br
• Canonical SMILES: COc1cc(C=O)ccc1OC(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C15H11BrO4/c1-19-14-8-10(9-17)2-7-13(14)20-15(18)11-3-5-12(16)6-4-11/h2-9H,1H3
• InChIKey: SGADULVTXBAEDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-formyl-2-methoxyphenyl 4-bromobenzoate
• IUPAC Traditional name: 4-formyl-2-methoxyphenyl 4-bromobenzoate
• Synonyms: 4-Formyl-2-methoxyphenyl 4-bromobenzoate

Database IDs

• MDL Number: MFCD03021932
• PubChem SID: 160991735
• PubChem CID: 3269522

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9582648
• LogD (pH = 7.4): 3.9582648
• Log P: 3.9582648
• Molar Refractivity: 78.5309 cm^3
• Polarizability: 29.727232 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false