7-hydroxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 131238
• Molecular Formular: C15H12O3
• Molecular Mass: 240.25398
• Monoisotopic Mass: 240.07864424
• SMILES: c1ccc(cc1)C1CC(=O)c2ccc(cc2O1)O
• Canonical SMILES: Oc1ccc2c(c1)OC(CC2=O)c1ccccc1
• InChI: InChI=1S/C15H12O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-8,14,16H,9H2
• InChIKey: SWAJPHCXKPCPQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 7-hydroxyflavanone
• Synonyms: 7-Hydroxyflavanone; 7-Hydroxy-2-phenylchroman-4-one; 7-羟基-2-苯基苯并二氢吡喃-4-酮; 7-羟基黄烷酮; 7-羟基磺烷酮

Database IDs

• CAS Number: 6515-36-2
• EC Number: 000-000-0
• MDL Number: MFCD00017487
• Beilstein Number: 87355
• PubChem SID: 162225516; 24866274
• PubChem CID: 1890

CALCULATED PROPERTIES

• Acid pKa: 7.7979755
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7900724
• LogD (pH = 7.4): 2.6473227
• Log P: 2.7922387
• Molar Refractivity: 67.328 cm^3
• Polarizability: 26.043762 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187-189°C; 188-190 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: mouse ... Maoa(17161)rat ... Aldh1a2(116676)

Product Information

• Purity: 98%; 99%
• Empirical Formula (Hill Notation): C15H12O3

DETAILS

Sigma Aldrich - 419753

Packaging
5 g in glass bottle