7-chloro-3,4-dihydro-2H-1-benzopyran-3-one

• ChemBase ID: 802975
• Molecular Formular: C9H7ClO2
• Molecular Mass: 182.60368
• Monoisotopic Mass: 182.01345714
• SMILES: C1(=O)COc2cc(ccc2C1)Cl
• Canonical SMILES: O=C1COc2c(C1)ccc(c2)Cl
• InChI: InChI=1S/C9H7ClO2/c10-7-2-1-6-3-8(11)5-12-9(6)4-7/h1-2,4H,3,5H2
• InChIKey: GRMNWIUZRITVQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-3,4-dihydro-2H-1-benzopyran-3-one
• IUPAC Traditional name: 7-chloro-2,4-dihydro-1-benzopyran-3-one
• Synonyms: 7-CHLORO-3-CHROMANONE

Database IDs

• CAS Number: 944899-60-9

CALCULATED PROPERTIES

• Acid pKa: 13.147176
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0883222
• LogD (pH = 7.4): 2.0883212
• Log P: 2.0883222
• Molar Refractivity: 45.6256 cm^3
• Polarizability: 17.768356 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%