3,4-dichloro-N-(furan-2-ylmethyl)aniline

• ChemBase ID: 28895
• Molecular Formular: C11H9Cl2NO
• Molecular Mass: 242.10126
• Monoisotopic Mass: 241.00611927
• SMILES: c1(cc(NCc2occc2)ccc1Cl)Cl
• Canonical SMILES: Clc1ccc(cc1Cl)NCc1ccco1
• InChI: InChI=1S/C11H9Cl2NO/c12-10-4-3-8(6-11(10)13)14-7-9-2-1-5-15-9/h1-6,14H,7H2
• InChIKey: GEIYJLOHUNFXGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dichloro-N-(furan-2-ylmethyl)aniline
• IUPAC Traditional name: 3,4-dichloro-N-(furan-2-ylmethyl)aniline
• Synonyms: 3,4-Dichloro-N-(2-furylmethyl)aniline

Database IDs

• MDL Number: MFCD10687576
• PubChem SID: 160992202
• PubChem CID: 18778509

CALCULATED PROPERTIES

• Acid pKa: 18.296412
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4384513
• LogD (pH = 7.4): 3.4388282
• Log P: 3.438833
• Molar Refractivity: 62.8649 cm^3
• Polarizability: 23.552984 Å^3
• Polar Surface Area: 25.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false