2-propoxybenzonitrile

• ChemBase ID: 52206
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: C(#N)c1c(cccc1)OCCC
• Canonical SMILES: CCCOc1ccccc1C#N
• InChI: InChI=1S/C10H11NO/c1-2-7-12-10-6-4-3-5-9(10)8-11/h3-6H,2,7H2,1H3
• InChIKey: WLODJVVNLOYYEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-propoxybenzonitrile
• IUPAC Traditional name: 2-propoxybenzonitrile
• Synonyms: 2-Propoxybenzonitrile

Database IDs

• CAS Number: 6609-58-1
• MDL Number: MFCD00270128
• PubChem SID: 162056969
• PubChem CID: 2760470

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.551001
• LogD (pH = 7.4): 2.551001
• Log P: 2.551001
• Molar Refractivity: 47.5154 cm^3
• Polarizability: 18.36326 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 101°C/1mm
• Density: 1.02

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%