3,5-dichloro-7-iodo-3,4-dihydro-2H-1-benzopyran

• ChemBase ID: 85202
• Molecular Formular: C9H7Cl2IO
• Molecular Mass: 328.96175
• Monoisotopic Mass: 327.8918682
• SMILES: O1c2c(c(cc(c2)I)Cl)CC(C1)Cl
• Canonical SMILES: ClC1COc2c(C1)c(Cl)cc(c2)I
• InChI: InChI=1S/C9H7Cl2IO/c10-5-1-7-8(11)2-6(12)3-9(7)13-4-5/h2-3,5H,1,4H2
• InChIKey: XDWQKKZZJJRVOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-7-iodo-3,4-dihydro-2H-1-benzopyran
• IUPAC Traditional name: 3,5-dichloro-7-iodo-3,4-dihydro-2H-1-benzopyran
• Synonyms: 3,5-dichloro-7-iodochromane

Database IDs

• MDL Number: MFCD00592064
• PubChem SID: 162072318
• PubChem CID: 2795219

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.112709
• LogD (pH = 7.4): 4.112709
• Log P: 4.112709
• Molar Refractivity: 63.0116 cm^3
• Polarizability: 24.784716 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true