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

• ChemBase ID: 19576
• Molecular Formular: C11H14ClNO2
• Molecular Mass: 227.68736
• Monoisotopic Mass: 227.07130637
• SMILES: c1(OCC2OCCC2)c(N)cccc1Cl
• Canonical SMILES: Nc1cccc(c1OCC1CCCO1)Cl
• InChI: InChI=1S/C11H14ClNO2/c12-9-4-1-5-10(13)11(9)15-7-8-3-2-6-14-8/h1,4-5,8H,2-3,6-7,13H2
• InChIKey: LEFOYQWVEPKGCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08687477
• PubChem SID: 160982883
• PubChem CID: 43187374

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0031123
• LogD (pH = 7.4): 2.0092041
• Log P: 2.0092824
• Molar Refractivity: 60.2811 cm^3
• Polarizability: 23.224476 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