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

• ChemBase ID: 144584
• Molecular Formular: C15H12O3
• Molecular Mass: 240.25398
• Monoisotopic Mass: 240.07864424
• SMILES: c1ccc(c(c1)C1CC(=O)c2ccccc2O1)O
• Canonical SMILES: Oc1ccccc1C1CC(=O)c2c(O1)cccc2
• InChI: InChI=1S/C15H12O3/c16-12-7-3-1-5-10(12)15-9-13(17)11-6-2-4-8-14(11)18-15/h1-8,15-16H,9H2
• InChIKey: KZKWCKFDCPVDFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 17348-76-4; 35244-11-2
• MDL Number: MFCD00017702
• PubChem SID: 162238796
• PubChem CID: 176925

CALCULATED PROPERTIES

• Acid pKa: 9.078493
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7921247
• LogD (pH = 7.4): 2.7832842
• Log P: 2.7922387
• Molar Refractivity: 67.328 cm^3
• Polarizability: 26.043848 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

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%
• Empirical Formula (Hill Notation): C15H12O3