methyl 3-bromo-5-formylbenzoate

• ChemBase ID: 292937
• Molecular Formular: C9H7BrO3
• Molecular Mass: 243.05408
• Monoisotopic Mass: 241.95785608
• SMILES: COC(=O)c1cc(Br)cc(C=O)c1
• Canonical SMILES: COC(=O)c1cc(C=O)cc(c1)Br
• InChI: InChI=1S/C9H7BrO3/c1-13-9(12)7-2-6(5-11)3-8(10)4-7/h2-5H,1H3
• InChIKey: GFZITIUEBBDMMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-bromo-5-formylbenzoate
• IUPAC Traditional name: methyl 3-bromo-5-formylbenzoate
• Synonyms: Methyl 3-bromo-5-formylbenzoate

Database IDs

• CAS Number: 377734-27-5
• MDL Number: MFCD11054203
• PubChem SID: 180678468
• PubChem CID: 11436457

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: 19.58994 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%