2-bromo-5-methoxy-4-propoxybenzonitrile

• ChemBase ID: 37197
• Molecular Formular: C11H12BrNO2
• Molecular Mass: 270.12248
• Monoisotopic Mass: 269.00514063
• SMILES: c1(c(cc(c(c1)Br)C#N)OC)OCCC
• Canonical SMILES: CCCOc1cc(Br)c(cc1OC)C#N
• InChI: InChI=1S/C11H12BrNO2/c1-3-4-15-11-6-9(12)8(7-13)5-10(11)14-2/h5-6H,3-4H2,1-2H3
• InChIKey: YXPUWJRTDYRINR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-methoxy-4-propoxybenzonitrile
• IUPAC Traditional name: 2-bromo-5-methoxy-4-propoxybenzonitrile
• Synonyms: 2-Bromo-5-methoxy-4-propoxybenzonitrile

Database IDs

• MDL Number: MFCD02256772
• PubChem SID: 161000504
• PubChem CID: 3564040

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1620824
• LogD (pH = 7.4): 3.1620824
• Log P: 3.1620824
• Molar Refractivity: 61.6014 cm^3
• Polarizability: 23.711948 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