[5-(4-chlorophenyl)furan-2-yl]methanamine

• ChemBase ID: 244749
• Molecular Formular: C11H10ClNO
• Molecular Mass: 207.6562
• Monoisotopic Mass: 207.04509163
• SMILES: c1(oc(cc1)CN)c1ccc(cc1)Cl
• Canonical SMILES: NCc1ccc(o1)c1ccc(cc1)Cl
• InChI: InChI=1S/C11H10ClNO/c12-9-3-1-8(2-4-9)11-6-5-10(7-13)14-11/h1-6H,7,13H2
• InChIKey: DNFUQWUUNLYWSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(4-chlorophenyl)furan-2-yl]methanamine
• IUPAC Traditional name: [5-(4-chlorophenyl)furan-2-yl]methanamine
• Synonyms: [5-(4-chlorophenyl)-2-furyl]methylamine; 1-[5-(4-chlorophenyl)-2-furyl]methanamine

Database IDs

• CAS Number: 39170-14-4
• MDL Number: MFCD02854514
• PubChem SID: 164300659
• PubChem CID: 2474281

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.11541083
• LogD (pH = 7.4): 1.5746546
• Log P: 2.330532
• Molar Refractivity: 56.7408 cm^3
• Polarizability: 23.380913 Å^3
• Polar Surface Area: 39.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 283 - 285°C
• Hydrophobicity(logP): 3.081

Product Information

• Purity: 95%