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

• ChemBase ID: 80498
• Molecular Formular: C8H9NO
• Molecular Mass: 135.16316
• Monoisotopic Mass: 135.06841391
• SMILES: O1CCc2cc(ccc12)N
• Canonical SMILES: Nc1ccc2c(c1)CCO2
• InChI: InChI=1S/C8H9NO/c9-7-1-2-8-6(5-7)3-4-10-8/h1-2,5H,3-4,9H2
• InChIKey: YJMADHMYUJFMQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1-benzofuran-5-amine
• IUPAC Traditional name: 2,3-dihydro-1-benzofuran-5-amine
• Synonyms: 2,3-Dihydro-1-benzofuran-5-amine; 5-Amino-2,3-dihydrobenzo[b]furan; 2,3-dihydro-1-benzofuran-5-amine

Database IDs

• CAS Number: 42933-43-7
• MDL Number: MFCD03617969
• PubChem SID: 162067618
• PubChem CID: 3841102

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8617486
• LogD (pH = 7.4): 1.0240148
• Log P: 1.0265371
• Molar Refractivity: 40.5312 cm^3
• Polarizability: 15.01728 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73°C; 78-80°C
• Hydrophobicity(logP): 1.139

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon

Product Information

• Purity: 95%; 98%