(5-chloro-2,3-dihydro-1-benzofuran-3-yl)methanamine

• ChemBase ID: 803010
• Molecular Formular: C9H10ClNO
• Molecular Mass: 183.6348
• Monoisotopic Mass: 183.04509163
• SMILES: C(N)C1COc2c1cc(cc2)Cl
• Canonical SMILES: NCC1COc2c1cc(Cl)cc2
• InChI: InChI=1S/C9H10ClNO/c10-7-1-2-9-8(3-7)6(4-11)5-12-9/h1-3,6H,4-5,11H2
• InChIKey: GGIQQBIICJGQIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-chloro-2,3-dihydro-1-benzofuran-3-yl)methanamine
• IUPAC Traditional name: (5-chloro-2,3-dihydro-1-benzofuran-3-yl)methanamine
• Synonyms: (5-CHLORO-2,3-DIHYDRO-1-BENZOFURAN-3-YL)METHANAMINE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6580149
• LogD (pH = 7.4): -0.6638448
• Log P: 1.3224769
• Molar Refractivity: 48.5946 cm^3
• Polarizability: 19.107046 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%