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

• ChemBase ID: 261394
• Molecular Formular: C9H7ClO2
• Molecular Mass: 182.60368
• Monoisotopic Mass: 182.01345714
• SMILES: c12c(OCCC1=O)c(Cl)ccc2
• Canonical SMILES: O=C1CCOc2c1cccc2Cl
• InChI: InChI=1S/C9H7ClO2/c10-7-3-1-2-6-8(11)4-5-12-9(6)7/h1-3H,4-5H2
• InChIKey: VWENHHJICDZGQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 8-chloro-2,3-dihydro-1-benzopyran-4-one
• Synonyms: 8-chloro-3,4-dihydro-2H-1-benzopyran-4-one; 8-ChlorochroMan-4-one

Database IDs

• CAS Number: 49701-11-3
• MDL Number: MFCD03695451
• PubChem SID: 164317304
• PubChem CID: 13953725

CALCULATED PROPERTIES

• Acid pKa: 14.282408
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9156085
• LogD (pH = 7.4): 1.9156084
• Log P: 1.9156085
• Molar Refractivity: 45.8691 cm^3
• Polarizability: 17.771969 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): 2.472

Product Information

• Purity: 95%; 98%