2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 130656
• Molecular Formular: C15H12O3
• Molecular Mass: 240.25398
• Monoisotopic Mass: 240.07864424
• SMILES: c1ccc2c(c1)C(=O)CC(O2)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)C1CC(=O)c2c(O1)cccc2
• InChI: InChI=1S/C15H12O3/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-8,15-16H,9H2
• InChIKey: ZLHVIYHWWQYJID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 4'-hydroxyflavanone
• Synonyms: 4′-Hydroxyflavanone; 4'-Hydroxyflavanone; 4′-羟基黄烷酮; 4'-羟基黄烷酮

Database IDs

• CAS Number: 6515-37-3
• MDL Number: MFCD00017705
• PubChem SID: 162224934
• PubChem CID: 165506

CALCULATED PROPERTIES

• Acid pKa: 9.471663
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7921927
• LogD (pH = 7.4): 2.7885933
• Log P: 2.7922387
• Molar Refractivity: 67.328 cm^3
• Polarizability: 26.043514 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 182°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%