6-methyl-4H-chromen-4-one

• ChemBase ID: 296378
• Molecular Formular: C10H8O2
• Molecular Mass: 160.16932
• Monoisotopic Mass: 160.0524295
• SMILES: Cc1ccc2c(c1)c(=O)cco2
• Canonical SMILES: Cc1ccc2c(c1)c(=O)cco2
• InChI: InChI=1S/C10H8O2/c1-7-2-3-10-8(6-7)9(11)4-5-12-10/h2-6H,1H3
• InChIKey: HTXQVFXXVXOLCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-4H-chromen-4-one
• IUPAC Traditional name: 6-methylchromen-4-one
• Synonyms: 6-Methylchromone; 6-甲基色酮

Database IDs

• CAS Number: 38445-23-7
• MDL Number: MFCD00218598
• PubChem SID: 180681909
• PubChem CID: 594810

CALCULATED PROPERTIES

• Acid pKa: 15.517235
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1829019
• LogD (pH = 7.4): 2.1829019
• Log P: 2.1829019
• Molar Refractivity: 46.3293 cm^3
• Polarizability: 17.370024 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-90°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%