4H-chromen-4-one

• ChemBase ID: 79920
• Molecular Formular: C9H6O2
• Molecular Mass: 146.14274
• Monoisotopic Mass: 146.03677943
• SMILES: o1ccc(=O)c2ccccc12
• Canonical SMILES: O=c1ccoc2c1cccc2
• InChI: InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H
• InChIKey: OTAFHZMPRISVEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4H-chromen-4-one
• IUPAC Traditional name: 4H-1-benzopyran-4-one
• Synonyms: 4H-Chromen-4-one; Chromone; Chromone; 4-Chromone; 1,4-Benzopyrone; 4H-Chromen-4-one; Benzo-gamma-pyrone; 4H-1-Benzopyran-4-one; 1-Benzopyran-4-one; 4H-Benzo(b)pyran-4-one; 1-苯并吡喃-4-酮; 色酮

Database IDs

• CAS Number: 491-38-3
• EC Number: 207-737-9
• MDL Number: MFCD00024064
• PubChem SID: 162044683; 24851900
• PubChem CID: 10286
• CHEMBL: 13311
• Chemspider ID: 9866
• Wikipedia Title: Chromone

CALCULATED PROPERTIES

• Acid pKa: 15.495497
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6694806
• LogD (pH = 7.4): 1.6694806
• Log P: 1.6694806
• Molar Refractivity: 41.2881 cm^3
• Polarizability: 15.606165 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55-60 °C(lit.); 55-60°C
• pKa: -2.0 (of conjugate acid)

Safety Information

• Storage Warning: Irritant
• RTECS: GB7887000
• German water hazard class: 3

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C9H6O2
• Classification: Genuine Natural Compounds

DETAILS

Sigma Aldrich - 199222

Packaging
5 g in glass bottle