methyl 2-cyano-3-(trifluoromethyl)benzoate

• ChemBase ID: 798784
• Molecular Formular: C10H6F3NO2
• Molecular Mass: 229.1553496
• Monoisotopic Mass: 229.0350631
• SMILES: c1(C(=O)OC)c(c(ccc1)C(F)(F)F)C#N
• Canonical SMILES: COC(=O)c1cccc(c1C#N)C(F)(F)F
• InChI: InChI=1S/C10H6F3NO2/c1-16-9(15)6-3-2-4-8(7(6)5-14)10(11,12)13/h2-4H,1H3
• InChIKey: BNDOWWMAPQBXCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-cyano-3-(trifluoromethyl)benzoate
• IUPAC Traditional name: methyl 2-cyano-3-(trifluoromethyl)benzoate
• Synonyms: methyl 2-cyano-3-(trifluoromethyl)benzoate

Database IDs

• CAS Number: 1211596-75-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7106674
• LogD (pH = 7.4): 2.7106674
• Log P: 2.7106674
• Molar Refractivity: 49.7786 cm^3
• Polarizability: 17.902678 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%