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

• ChemBase ID: 136921
• Molecular Formular: C16H12O2
• Molecular Mass: 236.26528
• Monoisotopic Mass: 236.08372962
• SMILES: Cc1ccc2c(c1)c(=O)cc(o2)c1ccccc1
• Canonical SMILES: Cc1ccc2c(c1)c(=O)cc(o2)c1ccccc1
• InChI: InChI=1S/C16H12O2/c1-11-7-8-15-13(9-11)14(17)10-16(18-15)12-5-3-2-4-6-12/h2-10H,1H3
• InChIKey: NOQJBXPAMJLUSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-phenyl-4H-chromen-4-one
• IUPAC Traditional name: 6-methyl-2-phenylchromen-4-one
• Synonyms: 6-Methylflavone; 6-甲基黄酮

Database IDs

• CAS Number: 29976-75-8
• MDL Number: MFCD00017461
• PubChem SID: 24866139; 162231188
• PubChem CID: 689013

CALCULATED PROPERTIES

• Acid pKa: 15.654884
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4808066
• LogD (pH = 7.4): 3.4808066
• Log P: 3.4808066
• Molar Refractivity: 72.0124 cm^3
• Polarizability: 27.046795 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119-122 °C (dec.)(lit.)

Safety Information

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

Pharmacology Properties

• Gene Information: rat ... Gabra2(29706)

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C16H12O2