3-chloro-4-(oxolan-2-ylmethoxy)aniline

• ChemBase ID: 20044
• Molecular Formular: C11H14ClNO2
• Molecular Mass: 227.68736
• Monoisotopic Mass: 227.07130637
• SMILES: c1(cc(N)ccc1OCC1OCCC1)Cl
• Canonical SMILES: Nc1ccc(c(c1)Cl)OCC1CCCO1
• InChI: InChI=1S/C11H14ClNO2/c12-10-6-8(13)3-4-11(10)15-7-9-2-1-5-14-9/h3-4,6,9H,1-2,5,7,13H2
• InChIKey: BXBUDXWNITUWFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-(oxolan-2-ylmethoxy)aniline
• IUPAC Traditional name: 3-chloro-4-(oxolan-2-ylmethoxy)aniline
• Synonyms: 3-Chloro-4-(tetrahydro-2-furanylmethoxy)aniline

Database IDs

• MDL Number: MFCD08687478
• PubChem SID: 160983351
• PubChem CID: 16781096

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9809828
• LogD (pH = 7.4): 2.0089142
• Log P: 2.0092824
• Molar Refractivity: 60.2811 cm^3
• Polarizability: 23.222727 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