methyl 3-bromo-4-formylbenzoate

• ChemBase ID: 292478
• Molecular Formular: C9H7BrO3
• Molecular Mass: 243.05408
• Monoisotopic Mass: 241.95785608
• SMILES: COC(=O)c1cc(Br)c(C=O)cc1
• Canonical SMILES: COC(=O)c1ccc(c(c1)Br)C=O
• InChI: InChI=1S/C9H7BrO3/c1-13-9(12)6-2-3-7(5-11)8(10)4-6/h2-5H,1H3
• InChIKey: OILDTPUIIUEPFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-bromo-4-formylbenzoate
• IUPAC Traditional name: methyl 3-bromo-4-formylbenzoate
• Synonyms: Methyl 3-bromo-4-formylbenzoate

Database IDs

• CAS Number: 90484-53-0
• PubChem SID: 180678009
• PubChem CID: 53419620

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4579778
• LogD (pH = 7.4): 2.4579778
• Log P: 2.4579778
• Molar Refractivity: 52.2901 cm^3
• Polarizability: 19.592905 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%