4-methyl-3-phenyl-2H-chromen-2-one

• ChemBase ID: 131727
• Molecular Formular: C16H12O2
• Molecular Mass: 236.26528
• Monoisotopic Mass: 236.08372962
• SMILES: Cc1c2ccccc2oc(=O)c1c1ccccc1
• Canonical SMILES: O=c1oc2ccccc2c(c1c1ccccc1)C
• InChI: InChI=1S/C16H12O2/c1-11-13-9-5-6-10-14(13)18-16(17)15(11)12-7-3-2-4-8-12/h2-10H,1H3
• InChIKey: LQPDCTIPWIJXCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-phenyl-2H-chromen-2-one
• IUPAC Traditional name: 4-methyl-3-phenylchromen-2-one
• Synonyms: 4-Methyl-3-phenylcoumarin; 4-甲基-3-苯基香豆素

Database IDs

• CAS Number: 23028-23-1
• MDL Number: MFCD00192313
• PubChem SID: 162226004; 24864405
• PubChem CID: 477709

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.750842
• LogD (pH = 7.4): 3.750842
• Log P: 3.750842
• Molar Refractivity: 70.2827 cm^3
• Polarizability: 27.21818 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156-158 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C16H12O2