methyl 2-(bromomethyl)-5-cyanobenzoate

• ChemBase ID: 800667
• Molecular Formular: C10H8BrNO2
• Molecular Mass: 254.08002
• Monoisotopic Mass: 252.9738405
• SMILES: c1(C(=O)OC)c(ccc(c1)C#N)CBr
• Canonical SMILES: COC(=O)c1cc(C#N)ccc1CBr
• InChI: InChI=1S/C10H8BrNO2/c1-14-10(13)9-4-7(6-12)2-3-8(9)5-11/h2-4H,5H2,1H3
• InChIKey: TWNPQXWVXHPIJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(bromomethyl)-5-cyanobenzoate
• IUPAC Traditional name: methyl 2-(bromomethyl)-5-cyanobenzoate
• Synonyms: METHYL 2-(BROMOMETHYL)-5-CYANOBENZOATE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6055562
• LogD (pH = 7.4): 2.6055562
• Log P: 2.6055562
• Molar Refractivity: 56.6553 cm^3
• Polarizability: 21.207838 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%