3-butoxybenzonitrile

• ChemBase ID: 262808
• Molecular Formular: C11H13NO
• Molecular Mass: 175.22702
• Monoisotopic Mass: 175.09971404
• SMILES: N#Cc1cc(OCCCC)ccc1
• Canonical SMILES: CCCCOc1cccc(c1)C#N
• InChI: InChI=1S/C11H13NO/c1-2-3-7-13-11-6-4-5-10(8-11)9-12/h4-6,8H,2-3,7H2,1H3
• InChIKey: RVQHGZIQYNXAPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butoxybenzonitrile
• IUPAC Traditional name: 3-butoxybenzonitrile
• Synonyms: 3-butoxybenzonitrile

Database IDs

• MDL Number: MFCD09717406
• PubChem SID: 164318718
• PubChem CID: 21940716

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9955697
• LogD (pH = 7.4): 2.9955697
• Log P: 2.9955697
• Molar Refractivity: 52.1164 cm^3
• Polarizability: 20.205694 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.406

Product Information

• Purity: 95%