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

• ChemBase ID: 77947
• Molecular Formular: C8H9NO
• Molecular Mass: 135.16316
• Monoisotopic Mass: 135.06841391
• SMILES: O1Cc2c(ccc(c2)N)C1
• Canonical SMILES: Nc1ccc2c(c1)COC2
• InChI: InChI=1S/C8H9NO/c9-8-2-1-6-4-10-5-7(6)3-8/h1-3H,4-5,9H2
• InChIKey: GKULNTLNUHOMGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 61964-08-7
• MDL Number: MFCD05864561
• PubChem SID: 162042788
• PubChem CID: 12445339

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7568706
• LogD (pH = 7.4): 0.7711389
• Log P: 0.7713239
• Molar Refractivity: 40.8801 cm^3
• Polarizability: 15.101308 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 0.399

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95%; 95+%; 97%; 98%