4-bromo-3-formylphenyl acetate

• ChemBase ID: 312004
• Molecular Formular: C9H7BrO3
• Molecular Mass: 243.05408
• Monoisotopic Mass: 241.95785608
• SMILES: c1(c(ccc(c1)OC(=O)C)Br)C=O
• Canonical SMILES: O=Cc1cc(ccc1Br)OC(=O)C
• InChI: InChI=1S/C9H7BrO3/c1-6(12)13-8-2-3-9(10)7(4-8)5-11/h2-5H,1H3
• InChIKey: KVGIUGCXIJKTGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-formylphenyl acetate
• IUPAC Traditional name: 4-bromo-3-formylphenyl acetate
• Synonyms: 4-bromo-3-formylphenyl acetate

Database IDs

• CAS Number: 915920-73-9
• MDL Number: MFCD08691777

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0617619
• LogD (pH = 7.4): 2.0617619
• Log P: 2.0617619
• Molar Refractivity: 51.3972 cm^3
• Polarizability: 19.598923 Å^3
• Polar Surface Area: 43.37 Å^2