2-(oxolan-2-ylmethoxy)aniline

• ChemBase ID: 25212
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: O(c1c(N)cccc1)CC1OCCC1
• Canonical SMILES: Nc1ccccc1OCC1CCCO1
• InChI: InChI=1S/C11H15NO2/c12-10-5-1-2-6-11(10)14-8-9-4-3-7-13-9/h1-2,5-6,9H,3-4,7-8,12H2
• InChIKey: KTCZQGIGKHJVGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(oxolan-2-ylmethoxy)aniline
• IUPAC Traditional name: 2-(oxolan-2-ylmethoxy)aniline
• Synonyms: 2-(Tetrahydrofuran-2-ylmethoxy)aniline; 2-(Tetrahydrofuran-2-ylmethoxy)aniline

Database IDs

• CAS Number: 111331-20-5
• MDL Number: MFCD06617951
• PubChem SID: 160988519
• PubChem CID: 4913145

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3752275
• LogD (pH = 7.4): 1.4048464
• Log P: 1.4052377
• Molar Refractivity: 55.4763 cm^3
• Polarizability: 21.315598 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C11H15NO2

DETAILS

Sigma Aldrich - CBR00453

Other Notes
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Legal Information
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