6,7-dichloro-3,4-dihydro-2H-1-benzopyran-4-amine

• ChemBase ID: 808716
• Molecular Formular: C9H9Cl2NO
• Molecular Mass: 218.07986
• Monoisotopic Mass: 217.00611927
• SMILES: NC1CCOc2cc(c(cc12)Cl)Cl
• Canonical SMILES: NC1CCOc2c1cc(Cl)c(c2)Cl
• InChI: InChI=1S/C9H9Cl2NO/c10-6-3-5-8(12)1-2-13-9(5)4-7(6)11/h3-4,8H,1-2,12H2
• InChIKey: DBMTUJCOCFPESV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dichloro-3,4-dihydro-2H-1-benzopyran-4-amine
• IUPAC Traditional name: 6,7-dichloro-3,4-dihydro-2H-1-benzopyran-4-amine
• Synonyms: 6,7-DICHLORO-CHROMAN-4-YLAMINE

Database IDs

• CAS Number: 886762-90-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8107932
• LogD (pH = 7.4): 0.4925372
• Log P: 2.0976343
• Molar Refractivity: 53.1708 cm^3
• Polarizability: 21.121567 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%