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

• ChemBase ID: 152947
• Molecular Formular: C16H12O3
• Molecular Mass: 252.26468
• Monoisotopic Mass: 252.07864424
• SMILES: Cc1c(c2ccc(cc2oc1=O)O)c1ccccc1
• Canonical SMILES: Oc1ccc2c(c1)oc(=O)c(c2c1ccccc1)C
• InChI: InChI=1S/C16H12O3/c1-10-15(11-5-3-2-4-6-11)13-8-7-12(17)9-14(13)19-16(10)18/h2-9,17H,1H3
• InChIKey: JILNSPBYFPSJRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 54431-13-9
• MDL Number: MFCD04039956
• PubChem SID: 162247089; 24880858
• PubChem CID: 5498527

CALCULATED PROPERTIES

• Acid pKa: 7.701395
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3058379
• LogD (pH = 7.4): 3.1339576
• Log P: 3.3085434
• Molar Refractivity: 81.4393 cm^3
• Polarizability: 27.72658 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223-228 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C16H12O3

DETAILS

Sigma Aldrich - 576417

Packaging
5 g in glass bottle