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

• ChemBase ID: 131671
• Molecular Formular: C15H12O3
• Molecular Mass: 240.25398
• Monoisotopic Mass: 240.07864424
• SMILES: c1ccc(cc1)C1CC(=O)c2cc(ccc2O1)O
• Canonical SMILES: Oc1ccc2c(c1)C(=O)CC(O2)c1ccccc1
• InChI: InChI=1S/C15H12O3/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-8,15-16H,9H2
• InChIKey: XYHWPQUEOOBIOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 6-hydroxyflavanone
• Synonyms: 6-Hydroxyflavanone; 6-羟基黄烷酮

Database IDs

• CAS Number: 4250-77-5
• EC Number: 000-000-0
• MDL Number: MFCD00017485
• Beilstein Number: 87354
• PubChem SID: 162225948; 24866277
• PubChem CID: 2734580

CALCULATED PROPERTIES

• Acid pKa: 9.364258
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7921796
• LogD (pH = 7.4): 2.7875767
• Log P: 2.7922387
• Molar Refractivity: 67.328 cm^3
• Polarizability: 26.043486 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220-222 °C (dec.)(lit.); ca 220°C dec.

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: rat ... Ar(24208)

Product Information

• Purity: 98+%; 99%
• Empirical Formula (Hill Notation): C15H12O3
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

Sigma Aldrich - 419796

Packaging
1 g in glass bottle