3-(furan-2-yl)aniline

• ChemBase ID: 92599
• Molecular Formular: C10H9NO
• Molecular Mass: 159.18456
• Monoisotopic Mass: 159.06841391
• SMILES: o1cccc1c1cccc(c1)N
• Canonical SMILES: Nc1cccc(c1)c1ccco1
• InChI: InChI=1S/C10H9NO/c11-9-4-1-3-8(7-9)10-5-2-6-12-10/h1-7H,11H2
• InChIKey: SLNKACMTMZYMNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-yl)aniline
• IUPAC Traditional name: 3-(furan-2-yl)aniline
• Synonyms: 3-(2-furyl)aniline; 3-(Fur-2-yl)aniline 97%

Database IDs

• CAS Number: 102269-42-1
• MDL Number: MFCD04039071
• PubChem SID: 162079297
• PubChem CID: 4161309

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8457692
• LogD (pH = 7.4): 1.8517156
• Log P: 1.8517919
• Molar Refractivity: 48.2855 cm^3
• Polarizability: 19.332235 Å^3
• Polar Surface Area: 39.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52.5-54.5°C

Safety Information

• Storage Warning: Toxic

Product Information

• Purity: 97%