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

• ChemBase ID: 19653
• Molecular Formular: C11H14ClNO2
• Molecular Mass: 227.68736
• Monoisotopic Mass: 227.07130637
• SMILES: c1(cc(ccc1OCC1OCCC1)Cl)N
• Canonical SMILES: Clc1ccc(c(c1)N)OCC1CCCO1
• InChI: InChI=1S/C11H14ClNO2/c12-8-3-4-11(10(13)6-8)15-7-9-2-1-5-14-9/h3-4,6,9H,1-2,5,7,13H2
• InChIKey: MTGVVZQHFZESMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(oxolan-2-ylmethoxy)aniline
• IUPAC Traditional name: 5-chloro-2-(oxolan-2-ylmethoxy)aniline
• Synonyms: 5-Chloro-2-(tetrahydro-2-furanylmethoxy)aniline; 5-chloro-2-(oxolan-2-ylmethoxy)aniline

Database IDs

• MDL Number: MFCD07365161
• PubChem SID: 160982960
• PubChem CID: 20109516

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0050917
• LogD (pH = 7.4): 2.0092292
• Log P: 2.0092824
• Molar Refractivity: 60.2811 cm^3
• Polarizability: 23.19878 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.473

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%