6-chloro-7-methyl-2-phenyl-4H-chromen-4-one

• ChemBase ID: 145267
• Molecular Formular: C16H11ClO2
• Molecular Mass: 270.71034
• Monoisotopic Mass: 270.04475727
• SMILES: Cc1cc2c(cc1Cl)c(=O)cc(o2)c1ccccc1
• Canonical SMILES: Clc1cc2c(=O)cc(oc2cc1C)c1ccccc1
• InChI: InChI=1S/C16H11ClO2/c1-10-7-16-12(8-13(10)17)14(18)9-15(19-16)11-5-3-2-4-6-11/h2-9H,1H3
• InChIKey: UEURAPSJJCDACA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-7-methyl-2-phenyl-4H-chromen-4-one
• IUPAC Traditional name: 6-chloro-7-methyl-2-phenylchromen-4-one
• Synonyms: 6-Chloro-7-methylflavone; 6-氯-7-甲基黄酮

Database IDs

• CAS Number: 147919-60-6
• MDL Number: MFCD00209563
• PubChem SID: 24866149; 162239475
• PubChem CID: 597890

CALCULATED PROPERTIES

• Acid pKa: 15.645483
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0848513
• LogD (pH = 7.4): 4.0848513
• Log P: 4.0848513
• Molar Refractivity: 76.8172 cm^3
• Polarizability: 28.88734 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178-180 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C16H11ClO2

DETAILS

Sigma Aldrich - 417424

Packaging
5 g in glass bottle