2-(cyclopropylmethoxy)benzonitrile

• ChemBase ID: 84746
• Molecular Formular: C11H11NO
• Molecular Mass: 173.21114
• Monoisotopic Mass: 173.08406398
• SMILES: N#Cc1ccccc1OCC1CC1
• Canonical SMILES: N#Cc1ccccc1OCC1CC1
• InChI: InChI=1S/C11H11NO/c12-7-10-3-1-2-4-11(10)13-8-9-5-6-9/h1-4,9H,5-6,8H2
• InChIKey: CHNJGSSTVQFKLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopropylmethoxy)benzonitrile
• IUPAC Traditional name: 2-(cyclopropylmethoxy)benzonitrile
• Synonyms: 2-(Cyclopropylmethoxy)benzonitrile

Database IDs

• CAS Number: 83728-40-9
• MDL Number: MFCD01314164
• PubChem SID: 162071862
• PubChem CID: 2794893

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.452248
• LogD (pH = 7.4): 2.452248
• Log P: 2.452248
• Molar Refractivity: 50.1848 cm^3
• Polarizability: 19.474234 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 90%