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

• ChemBase ID: 291969
• Molecular Formular: C9H7ClO2
• Molecular Mass: 182.60368
• Monoisotopic Mass: 182.01345714
• SMILES: Clc1ccc2OCC(=O)Cc2c1
• Canonical SMILES: Clc1cc2CC(=O)COc2cc1
• InChI: InChI=1S/C9H7ClO2/c10-7-1-2-9-6(3-7)4-8(11)5-12-9/h1-3H,4-5H2
• InChIKey: XRBIZKTYVWJBDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3,4-dihydro-2H-1-benzopyran-3-one
• IUPAC Traditional name: 6-chloro-2,4-dihydro-1-benzopyran-3-one
• Synonyms: 6-Chlorochroman-3-one; 6-CHLORO-3-CHROMANONE

Database IDs

• CAS Number: 26371-48-2
• MDL Number: MFCD10696152
• PubChem SID: 180677500
• PubChem CID: 21819637

CALCULATED PROPERTIES

• Acid pKa: 12.811659
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.088322
• LogD (pH = 7.4): 2.0883205
• Log P: 2.0883222
• Molar Refractivity: 45.6256 cm^3
• Polarizability: 17.760191 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%