3-(hexyloxy)benzonitrile

• ChemBase ID: 51760
• Molecular Formular: C13H17NO
• Molecular Mass: 203.28018
• Monoisotopic Mass: 203.13101417
• SMILES: N#Cc1cc(OCCCCCC)ccc1
• Canonical SMILES: CCCCCCOc1cccc(c1)C#N
• InChI: InChI=1S/C13H17NO/c1-2-3-4-5-9-15-13-8-6-7-12(10-13)11-14/h6-8,10H,2-5,9H2,1H3
• InChIKey: CWQGIVIYIKJZKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hexyloxy)benzonitrile
• IUPAC Traditional name: 3-(hexyloxy)benzonitrile
• Synonyms: 3-(Hexyloxy)benzenecarbonitrile

Database IDs

• MDL Number: MFCD09710699
• PubChem SID: 162056523
• PubChem CID: 20991126

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.884707
• LogD (pH = 7.4): 3.884707
• Log P: 3.884707
• Molar Refractivity: 61.3184 cm^3
• Polarizability: 23.895887 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%