2-bromo-5-ethoxy-4-(propan-2-yloxy)benzonitrile

• ChemBase ID: 37196
• Molecular Formular: C12H14BrNO2
• Molecular Mass: 284.14906
• Monoisotopic Mass: 283.02079069
• SMILES: c1(c(cc(c(c1)Br)C#N)OCC)OC(C)C
• Canonical SMILES: CCOc1cc(C#N)c(cc1OC(C)C)Br
• InChI: InChI=1S/C12H14BrNO2/c1-4-15-11-5-9(7-14)10(13)6-12(11)16-8(2)3/h5-6,8H,4H2,1-3H3
• InChIKey: OYKDJPYSTKYZSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-ethoxy-4-(propan-2-yloxy)benzonitrile
• IUPAC Traditional name: 2-bromo-5-ethoxy-4-isopropoxybenzonitrile
• Synonyms: 2-Bromo-5-ethoxy-4-isopropoxybenzonitrile

Database IDs

• MDL Number: MFCD02256888
• PubChem SID: 161000503
• PubChem CID: 3305527

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4129431
• LogD (pH = 7.4): 3.4129431
• Log P: 3.4129431
• Molar Refractivity: 66.2448 cm^3
• Polarizability: 25.528782 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false