ethyl 2-bromo-5-cyanobenzoate

• ChemBase ID: 292910
• Molecular Formular: C10H8BrNO2
• Molecular Mass: 254.08002
• Monoisotopic Mass: 252.9738405
• SMILES: CCOC(=O)c1c(Br)ccc(c1)C#N
• Canonical SMILES: CCOC(=O)c1cc(ccc1Br)C#N
• InChI: InChI=1S/C10H8BrNO2/c1-2-14-10(13)8-5-7(6-12)3-4-9(8)11/h3-5H,2H2,1H3
• InChIKey: LPZYUQDSUQFAOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-bromo-5-cyanobenzoate
• IUPAC Traditional name: ethyl 2-bromo-5-cyanobenzoate
• Synonyms: Ethyl 2-bromo-5-cyanobenzoate

Database IDs

• CAS Number: 1261585-44-7
• PubChem SID: 180678441
• PubChem CID: 70700955

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9583795
• LogD (pH = 7.4): 2.9583795
• Log P: 2.9583795
• Molar Refractivity: 56.1763 cm^3
• Polarizability: 21.301971 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%