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

• ChemBase ID: 296015
• Molecular Formular: C15H12O3
• Molecular Mass: 240.25398
• Monoisotopic Mass: 240.07864424
• SMILES: c1ccc2c(c1)C(=O)CC(O2)c1cccc(c1)O
• Canonical SMILES: Oc1cccc(c1)C1CC(=O)c2c(O1)cccc2
• InChI: InChI=1S/C15H12O3/c16-11-5-3-4-10(8-11)15-9-13(17)12-6-1-2-7-14(12)18-15/h1-8,15-16H,9H2
• InChIKey: JVSPTYZZNUXJHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1621-55-2
• MDL Number: MFCD00017738
• PubChem SID: 180681546
• PubChem CID: 3534982

CALCULATED PROPERTIES

• Acid pKa: 9.361757
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7921793
• LogD (pH = 7.4): 2.7875497
• Log P: 2.7922387
• Molar Refractivity: 67.328 cm^3
• Polarizability: 26.043558 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139-141°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• 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

Product Information

• Purity: 98%