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

• ChemBase ID: 152977
• Molecular Formular: C16H12O3
• Molecular Mass: 252.26468
• Monoisotopic Mass: 252.07864424
• SMILES: Cc1c2ccc(cc2oc(=O)c1c1ccccc1)O
• Canonical SMILES: Oc1ccc2c(c1)oc(=O)c(c2C)c1ccccc1
• InChI: InChI=1S/C16H12O3/c1-10-13-8-7-12(17)9-14(13)19-16(18)15(10)11-5-3-2-4-6-11/h2-9,17H,1H3
• InChIKey: DTDWZXAWHROHIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-4-methyl-3-phenyl-2H-chromen-2-one
• IUPAC Traditional name: 7-hydroxy-4-methyl-3-phenylchromen-2-one
• Synonyms: 7-hydroxy-4-methyl-3-phenyl-2H-chromen-2-one; 7-Hydroxy-4-methyl-3-phenylcoumarin; 7-羟基-4-甲基-3-苯基香豆素

Database IDs

• CAS Number: 20050-76-4
• MDL Number: MFCD02093144
• PubChem SID: 24880918; 162247118
• PubChem CID: 5356628

CALCULATED PROPERTIES

• Acid pKa: 7.7406
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.444804
• LogD (pH = 7.4): 3.2852356
• Log P: 3.4472766
• Molar Refractivity: 72.2636 cm^3
• Polarizability: 27.800219 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229-232 °C(lit.)
• Hydrophobicity(logP): 3.92

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C16H12O3

DETAILS

Sigma Aldrich - 578312

Packaging
5 g in glass bottle