2,3-dihydro-1-benzofuran-5-ylmethanamine

• ChemBase ID: 81972
• Molecular Formular: C9H11NO
• Molecular Mass: 149.18974
• Monoisotopic Mass: 149.08406398
• SMILES: O1c2c(cc(cc2)CN)CC1
• Canonical SMILES: NCc1ccc2c(c1)CCO2
• InChI: InChI=1S/C9H11NO/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-2,5H,3-4,6,10H2
• InChIKey: WQXWNTPLZFVZNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1-benzofuran-5-ylmethanamine
• IUPAC Traditional name: 2,3-dihydro-1-benzofuran-5-ylmethanamine
• Synonyms: 5-(Aminomethyl)-2,3-dihydrobenzo[b]furan; 2,3-dihydro-1-benzofuran-5-ylmethanamine

Database IDs

• MDL Number: MFCD00728869
• PubChem SID: 162069091
• PubChem CID: 2735367

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0093348
• LogD (pH = 7.4): -1.0920893
• Log P: 0.9812315
• Molar Refractivity: 44.3042 cm^3
• Polarizability: 17.24876 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211-215(dec.)°C; 38 - 40°C
• Boiling Point: 98-100°C/0.1mm
• Hydrophobicity(logP): 1.148

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%