[4-(furan-2-yl)phenyl]methanamine

• ChemBase ID: 92485
• Molecular Formular: C11H11NO
• Molecular Mass: 173.21114
• Monoisotopic Mass: 173.08406398
• SMILES: o1cccc1c1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C11H11NO/c12-8-9-3-5-10(6-4-9)11-2-1-7-13-11/h1-7H,8,12H2
• InChIKey: TVKRLJUMZZXOHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(furan-2-yl)phenyl]methanamine
• IUPAC Traditional name: [4-(furan-2-yl)phenyl]methanamine
• Synonyms: [4-(Fur-2-yl)phenyl]methylamine; 4-(Fur-2-yl)benzylamine 97%

Database IDs

• CAS Number: 771573-27-4
• MDL Number: MFCD06213666
• PubChem SID: 162079183
• PubChem CID: 7537509

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.1733031
• LogD (pH = 7.4): -0.17431691
• Log P: 1.8064862
• Molar Refractivity: 52.0585 cm^3
• Polarizability: 21.584574 Å^3
• Polar Surface Area: 39.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42.5-44°C
• Boiling Point: 111°C/26mm

Safety Information

• Storage Warning: Irritant