3-chloro-N-(furan-2-ylmethyl)aniline

• ChemBase ID: 255576
• Molecular Formular: C11H10ClNO
• Molecular Mass: 207.6562
• Monoisotopic Mass: 207.04509163
• SMILES: c1(occc1)CNc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)NCc1ccco1
• InChI: InChI=1S/C11H10ClNO/c12-9-3-1-4-10(7-9)13-8-11-5-2-6-14-11/h1-7,13H,8H2
• InChIKey: FXAPHDXZEYAVIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(furan-2-ylmethyl)aniline
• IUPAC Traditional name: 3-chloro-N-(furan-2-ylmethyl)aniline
• Synonyms: 3-chloro-N-(furan-2-ylmethyl)aniline

Database IDs

• MDL Number: MFCD03827986
• PubChem SID: 164311486
• PubChem CID: 4986416

CALCULATED PROPERTIES

• Acid pKa: 18.583118
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8342128
• LogD (pH = 7.4): 2.8347812
• Log P: 2.8347883
• Molar Refractivity: 58.0601 cm^3
• Polarizability: 21.63053 Å^3
• Polar Surface Area: 25.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.28

Product Information

• Purity: 95%