ethyl 3-bromo-4-cyanobenzoate

• ChemBase ID: 286762
• Molecular Formular: C10H8BrNO2
• Molecular Mass: 254.08002
• Monoisotopic Mass: 252.9738405
• SMILES: O=C(OCC)c1ccc(C#N)c(Br)c1
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)Br)C#N
• InChI: InChI=1S/C10H8BrNO2/c1-2-14-10(13)7-3-4-8(6-12)9(11)5-7/h3-5H,2H2,1H3
• InChIKey: SVBBQSMUEOIQDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-bromo-4-cyanobenzoate
• IUPAC Traditional name: ethyl 3-bromo-4-cyanobenzoate
• Synonyms: Ethyl 3-bromo-4-cyanobenzoate

Database IDs

• CAS Number: 362527-61-5
• PubChem SID: 180672293
• PubChem CID: 18374323

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: 21.303638 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%