1-(furan-2-yl)ethan-1-amine

• ChemBase ID: 17603
• Molecular Formular: C6H9NO
• Molecular Mass: 111.14176
• Monoisotopic Mass: 111.06841391
• SMILES: c1(C(C)N)ccco1
• Canonical SMILES: CC(c1ccco1)N
• InChI: InChI=1S/C6H9NO/c1-5(7)6-3-2-4-8-6/h2-5H,7H2,1H3
• InChIKey: JYXGCMLOKDKUAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-yl)ethan-1-amine
• IUPAC Traditional name: 1-(furan-2-yl)ethanamine
• Synonyms: 1-Furan-2-yl-ethylamine; 1-(2-furyl)ethanamine; 1-Fur-2-ylethylamine; 2-(1-Aminoethyl)furan; 1-(Furan-2-yl)ethanaMine

Database IDs

• CAS Number: 22095-34-7
• MDL Number: MFCD05215252
• PubChem SID: 160980910
• PubChem CID: 90729

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.023494
• LogD (pH = 7.4): -0.37047857
• Log P: 0.57583594
• Molar Refractivity: 31.3411 cm^3
• Polarizability: 12.395025 Å^3
• Polar Surface Area: 39.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Boiling Point: 146-149°C/760mm
• Density: 1
• Refractive Index: 1.47
• Hydrophobicity(logP): 0.579

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 98%