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

• ChemBase ID: 121426
• Molecular Formular: C11H10ClNO
• Molecular Mass: 207.6562
• Monoisotopic Mass: 207.04509163
• SMILES: c1(occc1)CNc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)NCc1ccco1
• InChI: InChI=1S/C11H10ClNO/c12-9-3-5-10(6-4-9)13-8-11-2-1-7-14-11/h1-7,13H,8H2
• InChIKey: SORYCONFCUFJND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-(furan-2-ylmethyl)aniline
• IUPAC Traditional name: 4-chloro-N-(furan-2-ylmethyl)aniline
• Synonyms: 4-chloro-N-(furan-2-ylmethyl)aniline

Database IDs

• MDL Number: MFCD04563642
• PubChem SID: 162215779
• PubChem CID: 968932

CALCULATED PROPERTIES

• Log P: 2.8347883
• Molar Refractivity: 58.0601 cm^3
• Polarizability: 21.618391 Å^3
• Polar Surface Area: 25.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 18.96747
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8339248
• LogD (pH = 7.4): 2.8347776

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.28

Product Information

• Purity: 95%