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

• ChemBase ID: 134540
• Molecular Formular: C16H12O4
• Molecular Mass: 268.26408
• Monoisotopic Mass: 268.07355886
• SMILES: COc1ccc2c(c1)oc(=O)c(c2O)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2O)c1ccccc1
• InChI: InChI=1S/C16H12O4/c1-19-11-7-8-12-13(9-11)20-16(18)14(15(12)17)10-5-3-2-4-6-10/h2-9,17H,1H3
• InChIKey: UIJJGCUHRDYWKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 2555-24-0
• MDL Number: MFCD02113845
• PubChem SID: 24880860; 162228816
• PubChem CID: 54705595

CALCULATED PROPERTIES

• Acid pKa: 6.8639216
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.521865
• LogD (pH = 7.4): 1.8954227
• Log P: 2.5402293
• Molar Refractivity: 74.3562 cm^3
• Polarizability: 28.4819 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204-206 °C(lit.)

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: 97%
• Empirical Formula (Hill Notation): C16H12O4

DETAILS

Sigma Aldrich - 576433

Packaging
5 g in glass bottle