3-methyl-4H-chromen-4-one

• ChemBase ID: 144431
• Molecular Formular: C10H8O2
• Molecular Mass: 160.16932
• Monoisotopic Mass: 160.0524295
• SMILES: Cc1coc2ccccc2c1=O
• Canonical SMILES: O=c1c(C)coc2c1cccc2
• InChI: InChI=1S/C10H8O2/c1-7-6-12-9-5-3-2-4-8(9)10(7)11/h2-6H,1H3
• InChIKey: ABJKIHHNDMEBNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4H-chromen-4-one
• IUPAC Traditional name: tricromyl
• Synonyms: 3-Methyl-4H-1-benzopyran-4-one; 3-Methyl-4H-chromen-4-one; 3-Methylchromone

Database IDs

• CAS Number: 85-90-5
• EC Number: 201-641-0
• MDL Number: MFCD00053599
• PubChem SID: 162238646
• PubChem CID: 66569

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.065031
• LogD (pH = 7.4): 2.065031
• Log P: 2.065031
• Molar Refractivity: 45.6452 cm^3
• Polarizability: 17.447523 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-73 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

• Empirical Formula (Hill Notation): C10H8O2

DETAILS

Sigma Aldrich - 732834

Packaging
250 mg in glass bottle